7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine

C111H127Cl6N7O14 — CID 172930094

IUPAC7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine
SMILESC=CCCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCC(O)CC(=O)C(=Cc1ccc(Cl)cc1)Cc1ccccc1.CC(C)(C)OC(=O)NCCC1CC(C(=Cc2ccc(Cl)cc2)Cc2ccccc2)=NO1.NCCC(O)CC(=O)C(=Cc1ccc(Cl)cc1)Cc1ccccc1.O/N=C/C(=Cc1ccc(Cl)cc1)Cc1ccccc1.O=CC(=Cc1ccc(Cl)cc1)Cc1ccccc1.ONCl
InChIInChI=1S/C25H29ClN2O3.C25H30ClNO4.C20H22ClNO2.C16H14ClNO.C16H13ClO.C9H17NO2.ClH2NO/c1-25(2,3)30-24(29)27-14-13-22-17-23(28-31-22)20(15-18-7-5-4-6-8-18)16-19-9-11-21(26)12-10-19;1-25(2,3)31-24(30)27-14-13-22(28)17-23(29)20(15-18-7-5-4-6-8-18)16-19-9-11-21(26)12-10-19;21-18-8-6-16(7-9-18)13-17(12-15-4-2-1-3-5-15)20(24)14-19(23)10-11-22;17-16-8-6-14(7-9-16)11-15(12-18-19)10-13-4-2-1-3-5-13;17-16-8-6-14(7-9-16)11-15(12-18)10-13-4-2-1-3-5-13;1-5-6-7-10-8(11)12-9(2,3)4;1-2-3/h4-12,16,22H,13-15,17H2,1-3H3,(H,27,29);4-12,16,22,28H,13-15,17H2,1-3H3,(H,27,30);1-9,13,19,23H,10-12,14,22H2;1-9,11-12,19H,10H2;1-9,11-12H,10H2;5H,1,6-7H2,2-4H3,(H,10,11);2-3H/b;;;15-11?,18-12+;;;
InChIKeyRTAQMQBMBADPKW-BHZCHJCWSA-N
MW1995.99 g/mol
LogP25.66
Rot. Bonds35

About 7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine

7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine (PubChem CID 172930094) has the molecular formula C111H127Cl6N7O14 and a molecular weight of 1995.99 g/mol. Its IUPAC name is 7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine.

Molecular Properties

Compound Name7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine
PubChem CID172930094
Molecular FormulaC111H127Cl6N7O14
Molecular Weight1995.99 g/mol
Exact Mass1991.76
IUPAC Name7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine
SMILESC=CCCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCC(O)CC(=O)C(=Cc1ccc(Cl)cc1)Cc1ccccc1.CC(C)(C)OC(=O)NCCC1CC(C(=Cc2ccc(Cl)cc2)Cc2ccccc2)=NO1.NCCC(O)CC(=O)C(=Cc1ccc(Cl)cc1)Cc1ccccc1.O/N=C/C(=Cc1ccc(Cl)cc1)Cc1ccccc1.O=CC(=Cc1ccc(Cl)cc1)Cc1ccccc1.ONCl
InChIInChI=1S/C25H29ClN2O3.C25H30ClNO4.C20H22ClNO2.C16H14ClNO.C16H13ClO.C9H17NO2.ClH2NO/c1-25(2,3)30-24(29)27-14-13-22-17-23(28-31-22)20(15-18-7-5-4-6-8-18)16-19-9-11-21(26)12-10-19;1-25(2,3)31-24(30)27-14-13-22(28)17-23(29)20(15-18-7-5-4-6-8-18)16-19-9-11-21(26)12-10-19;21-18-8-6-16(7-9-18)13-17(12-15-4-2-1-3-5-15)20(24)14-19(23)10-11-22;17-16-8-6-14(7-9-16)11-15(12-18-19)10-13-4-2-1-3-5-13;17-16-8-6-14(7-9-16)11-15(12-18)10-13-4-2-1-3-5-13;1-5-6-7-10-8(11)12-9(2,3)4;1-2-3/h4-12,16,22H,13-15,17H2,1-3H3,(H,27,29);4-12,16,22,28H,13-15,17H2,1-3H3,(H,27,30);1-9,13,19,23H,10-12,14,22H2;1-9,11-12,19H,10H2;1-9,11-12H,10H2;5H,1,6-7H2,2-4H3,(H,10,11);2-3H/b;;;15-11?,18-12+;;;
InChIKeyRTAQMQBMBADPKW-BHZCHJCWSA-N
XLogP25.66
TPSA319.12 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001995.99
LogP ≤ 525.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine with MolForge

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Related Compounds

tert-butyl N-[2-[3-[(E)-1-phenylbut-2-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate
CID 134240580
3-(4-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid
CID 66935047
tert-butyl N-(8-amino-3,6-dihydroxyoctyl)carbamate
CID 174908055
tert-butyl N-(3-hydroxy-5-oxo-7-phenylheptyl)carbamate
CID 134235525
1-amino-3-hydroxydodecan-5-one;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-(3-heptyl-4,5-dihydro-1,2-oxazol-5-yl)ethyl]carbamate;tert-butyl N-(3-hydroxy-5-oxododecyl)carbamate;6-heptyl-7-oxa-1-azabicyclo[4.1.0]heptan-4-ol;2-heptylpiperidine-2,4-diol;6-heptyl-2,3,4,5-tetrahydropyridin-4-ol;(NE)-N-octylidenehydroxylamine
CID 172936397
tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate
CID 15980224
benzyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 130376705
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 164680842
benzyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamate
CID 154638930
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
tert-butyl N-[(Z)-1,3-diphenylprop-1-en-2-yl]carbamate
CID 102211482

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine?
The IUPAC name of 7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine (CID 172930094) is 7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine.
What is the SMILES notation for 7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine?
The canonical SMILES for 7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine is C=CCCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCC(O)CC(=O)C(=Cc1ccc(Cl)cc1)Cc1ccccc1.CC(C)(C)OC(=O)NCCC1CC(C(=Cc2ccc(Cl)cc2)Cc2ccccc2)=NO1.NCCC(O)CC(=O)C(=Cc1ccc(Cl)cc1)Cc1ccccc1.O/N=C/C(=Cc1ccc(Cl)cc1)Cc1ccccc1.O=CC(=Cc1ccc(Cl)cc1)Cc1ccccc1.ONCl.
What is the InChIKey of 7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine?
The InChIKey is RTAQMQBMBADPKW-BHZCHJCWSA-N. The full InChI is InChI=1S/C25H29ClN2O3.C25H30ClNO4.C20H22ClNO2.C16H14ClNO.C16H13ClO.C9H17NO2.ClH2NO/c1-25(2,3)30-24(29)27-14-13-22-17-23(28-31-22)20(15-18-7-5-4-6-8-18)16-19-9-11-21(26)12-10-19;1-25(2,3)31-24(30)27-14-13-22(28)17-23(29)20(15-18-7-5-4-6-8-18)16-19-9-11-21(26)12-10-19;21-18-8-6-16(7-9-18)13-17(12-15-4-2-1-3-5-15)20(24)14-19(23)10-11-22;17-16-8-6-14(7-9-16)11-15(12-18-19)10-13-4-2-1-3-5-13;17-16-8-6-14(7-9-16)11-15(12-18)10-13-4-2-1-3-5-13;1-5-6-7-10-8(11)12-9(2,3)4;1-2-3/h4-12,16,22H,13-15,17H2,1-3H3,(H,27,29);4-12,16,22,28H,13-15,17H2,1-3H3,(H,27,30);1-9,13,19,23H,10-12,14,22H2;1-9,11-12,19H,10H2;1-9,11-12H,10H2;5H,1,6-7H2,2-4H3,(H,10,11);2-3H/b;;;15-11?,18-12+;;;.
What are the key properties of 7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine?
7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine has a molecular weight of 1995.99 g/mol, XLogP of 25.66, 35 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-benzyl-1-(4-chlorophenyl)-5-hydroxyhept-1-en-3-one;2-benzyl-3-(4-chlorophenyl)prop-2-enal;(NE)-N-[2-benzyl-3-(4-chlorophenyl)prop-2-enylidene]hydroxylamine;tert-butyl N-[6-benzyl-7-(4-chlorophenyl)-3-hydroxy-5-oxohept-6-enyl]carbamate;tert-butyl N-but-3-enylcarbamate;tert-butyl N-[2-[3-[1-(4-chlorophenyl)-3-phenylprop-1-en-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate;N-chlorohydroxylamine is sourced from PubChem (CID 172930094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).