benzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine

C61H82N6O11 — CID 90819727

IUPACbenzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine
SMILESCC(C)(C)OC(=O)OC(C)(C)C.CN(C(=O)OCc1ccccc1)C1CCCCC1NC(=O)OCc1ccccc1.CN(C)c1ccncc1.O=C(NC1CCCCC1NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H28N2O4.C22H26N2O4.C9H18O3.C7H10N2/c1-25(23(27)29-17-19-12-6-3-7-13-19)21-15-9-8-14-20(21)24-22(26)28-16-18-10-4-2-5-11-18;25-21(27-15-17-9-3-1-4-10-17)23-19-13-7-8-14-20(19)24-22(26)28-16-18-11-5-2-6-12-18;1-8(2,3)11-7(10)12-9(4,5)6;1-9(2)7-3-5-8-6-4-7/h2-7,10-13,20-21H,8-9,14-17H2,1H3,(H,24,26);1-6,9-12,19-20H,7-8,13-16H2,(H,23,25)(H,24,26);1-6H3;3-6H,1-2H3
InChIKeyZCMYDUXELMJUIN-UHFFFAOYSA-N
MW1075.36 g/mol
LogP12.53
Rot. Bonds13

About benzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine

benzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine (PubChem CID 90819727) has the molecular formula C61H82N6O11 and a molecular weight of 1075.36 g/mol. Its IUPAC name is benzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine.

Molecular Properties

Compound Namebenzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine
PubChem CID90819727
Molecular FormulaC61H82N6O11
Molecular Weight1075.36 g/mol
Exact Mass1074.60
IUPAC Namebenzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine
SMILESCC(C)(C)OC(=O)OC(C)(C)C.CN(C(=O)OCc1ccccc1)C1CCCCC1NC(=O)OCc1ccccc1.CN(C)c1ccncc1.O=C(NC1CCCCC1NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H28N2O4.C22H26N2O4.C9H18O3.C7H10N2/c1-25(23(27)29-17-19-12-6-3-7-13-19)21-15-9-8-14-20(21)24-22(26)28-16-18-10-4-2-5-11-18;25-21(27-15-17-9-3-1-4-10-17)23-19-13-7-8-14-20(19)24-22(26)28-16-18-11-5-2-6-12-18;1-8(2,3)11-7(10)12-9(4,5)6;1-9(2)7-3-5-8-6-4-7/h2-7,10-13,20-21H,8-9,14-17H2,1H3,(H,24,26);1-6,9-12,19-20H,7-8,13-16H2,(H,23,25)(H,24,26);1-6H3;3-6H,1-2H3
InChIKeyZCMYDUXELMJUIN-UHFFFAOYSA-N
XLogP12.53
TPSA196.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.36
LogP ≤ 512.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate
CID 91379504
2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid
CID 96554081
benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate
CID 66564953
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate
CID 10947212
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine?
The IUPAC name of benzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine (CID 90819727) is benzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine.
What is the SMILES notation for benzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine?
The canonical SMILES for benzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine is CC(C)(C)OC(=O)OC(C)(C)C.CN(C(=O)OCc1ccccc1)C1CCCCC1NC(=O)OCc1ccccc1.CN(C)c1ccncc1.O=C(NC1CCCCC1NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine?
The InChIKey is ZCMYDUXELMJUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4.C22H26N2O4.C9H18O3.C7H10N2/c1-25(23(27)29-17-19-12-6-3-7-13-19)21-15-9-8-14-20(21)24-22(26)28-16-18-10-4-2-5-11-18;25-21(27-15-17-9-3-1-4-10-17)23-19-13-7-8-14-20(19)24-22(26)28-16-18-11-5-2-6-12-18;1-8(2,3)11-7(10)12-9(4,5)6;1-9(2)7-3-5-8-6-4-7/h2-7,10-13,20-21H,8-9,14-17H2,1H3,(H,24,26);1-6,9-12,19-20H,7-8,13-16H2,(H,23,25)(H,24,26);1-6H3;3-6H,1-2H3.
What are the key properties of benzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine?
benzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine has a molecular weight of 1075.36 g/mol, XLogP of 12.53, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;benzyl N-[2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate;ditert-butyl carbonate;N,N-dimethylpyridin-4-amine is sourced from PubChem (CID 90819727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).