benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate

C29H30N4O3 — CID 23906844

IUPACbenzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate
SMILESN#Cc1ccc(C(=O)N(Cc2ccc(NC(=O)OCc3ccccc3)cc2)C2CCC(N)CC2)cc1
InChIInChI=1S/C29H30N4O3/c30-18-21-6-10-24(11-7-21)28(34)33(27-16-12-25(31)13-17-27)19-22-8-14-26(15-9-22)32-29(35)36-20-23-4-2-1-3-5-23/h1-11,14-15,25,27H,12-13,16-17,19-20,31H2,(H,32,35)
InChIKeySXRBYFADZFLDBW-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.22
Rot. Bonds7

About benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate

benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate (PubChem CID 23906844) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate
PubChem CID23906844
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Namebenzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate
SMILESN#Cc1ccc(C(=O)N(Cc2ccc(NC(=O)OCc3ccccc3)cc2)C2CCC(N)CC2)cc1
InChIInChI=1S/C29H30N4O3/c30-18-21-6-10-24(11-7-21)28(34)33(27-16-12-25(31)13-17-27)19-22-8-14-26(15-9-22)32-29(35)36-20-23-4-2-1-3-5-23/h1-11,14-15,25,27H,12-13,16-17,19-20,31H2,(H,32,35)
InChIKeySXRBYFADZFLDBW-UHFFFAOYSA-N
XLogP5.22
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(4-cyanophenyl)carbamate
CID 4935649
N-[4-[[(4-aminocyclohexyl)-benzoylamino]methyl]phenyl]benzamide
CID 23913041
N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23768602
benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
CID 23904609
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23850744
N-(2-aminocyclohexyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,5-difluorobenzamide
CID 23912042
N-benzyl-4-(bromomethyl)-N-cyclopropylbenzamide
CID 102850934
4-[[benzoyl(cyclopropyl)amino]methyl]-N-methylbenzamide
CID 33351912
benzyl N-[4-[[(3-amino-2,2-dimethylpropyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]carbamate
CID 23933477
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596354

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate (CID 23906844) is benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate is N#Cc1ccc(C(=O)N(Cc2ccc(NC(=O)OCc3ccccc3)cc2)C2CCC(N)CC2)cc1.
What is the InChIKey of benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate?
The InChIKey is SXRBYFADZFLDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c30-18-21-6-10-24(11-7-21)28(34)33(27-16-12-25(31)13-17-27)19-22-8-14-26(15-9-22)32-29(35)36-20-23-4-2-1-3-5-23/h1-11,14-15,25,27H,12-13,16-17,19-20,31H2,(H,32,35).
What are the key properties of benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate?
benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate has a molecular weight of 482.58 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 23906844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).