tert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate

C32H43BrClN3O2 — CID 129205870

IUPACtert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate
SMILESC=C(/C=C(/Br)c1cc(CN2CCN(Cc3ccccc3Cl)CC2)ccc1C)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H43BrClN3O2/c1-24(10-8-9-15-35-31(38)39-32(3,4)5)20-29(33)28-21-26(14-13-25(28)2)22-36-16-18-37(19-17-36)23-27-11-6-7-12-30(27)34/h6-7,11-14,20-21H,1,8-10,15-19,22-23H2,2-5H3,(H,35,38)/b29-20+
InChIKeyKXEYJFVPVJSPFY-ZTKZIYFRSA-N
MW617.07 g/mol
LogP7.95
Rot. Bonds11

About tert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate

tert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate (PubChem CID 129205870) has the molecular formula C32H43BrClN3O2 and a molecular weight of 617.07 g/mol. Its IUPAC name is tert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate
PubChem CID129205870
Molecular FormulaC32H43BrClN3O2
Molecular Weight617.07 g/mol
Exact Mass615.22
IUPAC Nametert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate
SMILESC=C(/C=C(/Br)c1cc(CN2CCN(Cc3ccccc3Cl)CC2)ccc1C)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H43BrClN3O2/c1-24(10-8-9-15-35-31(38)39-32(3,4)5)20-29(33)28-21-26(14-13-25(28)2)22-36-16-18-37(19-17-36)23-27-11-6-7-12-30(27)34/h6-7,11-14,20-21H,1,8-10,15-19,22-23H2,2-5H3,(H,35,38)/b29-20+
InChIKeyKXEYJFVPVJSPFY-ZTKZIYFRSA-N
XLogP7.95
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.07
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 134802847
ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 134803408
Tert-butyl 4-[2-[[4-(4-chlorophenyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate
CID 21936409
Tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate
CID 67226194
Tert-butyl 4-((4'-chloro-4-(3-(dimethylamino)prop-1-ynyl)biphenyl-2-yl)methyl)piperazine-1-carboxylate
CID 67226908
Tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate
CID 91397842
tert-butyl N-[[4-[[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 140622684
tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate
CID 142119668
Tert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate
CID 142765298
1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate
CID 145323584
tert-butyl N-(2-acetamidoethyl)-N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]carbamate
CID 156559858
tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate
CID 171066160

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate (CID 129205870) is tert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate is C=C(/C=C(/Br)c1cc(CN2CCN(Cc3ccccc3Cl)CC2)ccc1C)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate?
The InChIKey is KXEYJFVPVJSPFY-ZTKZIYFRSA-N. The full InChI is InChI=1S/C32H43BrClN3O2/c1-24(10-8-9-15-35-31(38)39-32(3,4)5)20-29(33)28-21-26(14-13-25(28)2)22-36-16-18-37(19-17-36)23-27-11-6-7-12-30(27)34/h6-7,11-14,20-21H,1,8-10,15-19,22-23H2,2-5H3,(H,35,38)/b29-20+.
What are the key properties of tert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate?
tert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate has a molecular weight of 617.07 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate is sourced from PubChem (CID 129205870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).