2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide

C21H24N4O2 — CID 55544264

IUPAC2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C21H24N4O2/c1-15(2)19(25-21(27)23-14-17-6-4-3-5-7-17)20(26)24-18-10-8-16(9-11-18)12-13-22/h3-11,15,19H,12,14H2,1-2H3,(H,24,26)(H2,23,25,27)
InChIKeyRQOUWTXPWLPITR-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.22
Rot. Bonds7

About 2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide

2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide (PubChem CID 55544264) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide
PubChem CID55544264
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C21H24N4O2/c1-15(2)19(25-21(27)23-14-17-6-4-3-5-7-17)20(26)24-18-10-8-16(9-11-18)12-13-22/h3-11,15,19H,12,14H2,1-2H3,(H,24,26)(H2,23,25,27)
InChIKeyRQOUWTXPWLPITR-UHFFFAOYSA-N
XLogP3.22
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9259995
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745
4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55387870
2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
CID 119502329
5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide
CID 55930943
2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide
CID 78854431
2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
CID 134052820
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 55544274
4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 119168687
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
CID 78773473
2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 55596529

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide (CID 55544264) is 2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide is CC(C)C(NC(=O)NCc1ccccc1)C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of 2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide?
The InChIKey is RQOUWTXPWLPITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15(2)19(25-21(27)23-14-17-6-4-3-5-7-17)20(26)24-18-10-8-16(9-11-18)12-13-22/h3-11,15,19H,12,14H2,1-2H3,(H,24,26)(H2,23,25,27).
What are the key properties of 2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide?
2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide has a molecular weight of 364.45 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 55544264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).