benzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate

C22H22ClN3O3 — CID 142101354

IUPACbenzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate
SMILESN#CC(NC(=O)N(C(=O)OCc1ccccc1)C1CCCC1)c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O3/c23-18-10-6-9-17(13-18)20(14-24)25-21(27)26(19-11-4-5-12-19)22(28)29-15-16-7-2-1-3-8-16/h1-3,6-10,13,19-20H,4-5,11-12,15H2,(H,25,27)
InChIKeyZUIDWKOQORLJGG-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.20
Rot. Bonds5

About benzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate

benzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate (PubChem CID 142101354) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is benzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate
PubChem CID142101354
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Namebenzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate
SMILESN#CC(NC(=O)N(C(=O)OCc1ccccc1)C1CCCC1)c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O3/c23-18-10-6-9-17(13-18)20(14-24)25-21(27)26(19-11-4-5-12-19)22(28)29-15-16-7-2-1-3-8-16/h1-3,6-10,13,19-20H,4-5,11-12,15H2,(H,25,27)
InChIKeyZUIDWKOQORLJGG-UHFFFAOYSA-N
XLogP5.20
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59044320
2-(3-chlorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664114
benzyl N-[(1R)-2-[[(R)-cyano(phenyl)methyl]carbamoyl]cyclohexyl]carbamate
CID 10111041
(2S)-1-[2-(4-chlorophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
CID 10295365
(2S)-N-[(3-chlorophenyl)-cyanomethyl]-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide
CID 90803952
(2S)-1-[2-(4-bromophenyl)acetyl]-N-[(3-chlorophenyl)-cyanomethyl]pyrrolidine-2-carboxamide
CID 90831090
N-[cyano(phenyl)methyl]cyclobutanecarboxamide
CID 60699487
benzyl (3S)-3-[[cyano-(3-phenoxyphenyl)methyl]carbamoyl]-2-(3-phenylpropanoyl)diazinane-1-carboxylate
CID 90720269
benzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate
CID 10113964
N-[cyano(phenyl)methyl]cycloheptanecarboxamide
CID 62586494
benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate
CID 11438457
1-[cyano(phenyl)methyl]-3-cyclohexylurea
CID 54904474

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate?
The IUPAC name of benzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate (CID 142101354) is benzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate.
What is the SMILES notation for benzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate?
The canonical SMILES for benzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate is N#CC(NC(=O)N(C(=O)OCc1ccccc1)C1CCCC1)c1cccc(Cl)c1.
What is the InChIKey of benzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate?
The InChIKey is ZUIDWKOQORLJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-18-10-6-9-17(13-18)20(14-24)25-21(27)26(19-11-4-5-12-19)22(28)29-15-16-7-2-1-3-8-16/h1-3,6-10,13,19-20H,4-5,11-12,15H2,(H,25,27).
What are the key properties of benzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate?
benzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate has a molecular weight of 411.89 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3-chlorophenyl)-cyanomethyl]carbamoyl]-N-cyclopentylcarbamate is sourced from PubChem (CID 142101354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).