N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide

C19H17N5O2 — CID 87927842

IUPACN-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
SMILESN#CCNC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H17N5O2/c20-10-11-22-18(25)17(12-14-4-2-1-3-5-14)24-19(26)23-16-8-6-15(13-21)7-9-16/h1-9,17H,11-12H2,(H,22,25)(H2,23,24,26)
InChIKeyOMMSLSJWFAODIE-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.93
Rot. Bonds6

About N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide

N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 87927842) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
PubChem CID87927842
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC NameN-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
SMILESN#CCNC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H17N5O2/c20-10-11-22-18(25)17(12-14-4-2-1-3-5-14)24-19(26)23-16-8-6-15(13-21)7-9-16/h1-9,17H,11-12H2,(H,22,25)(H2,23,24,26)
InChIKeyOMMSLSJWFAODIE-UHFFFAOYSA-N
XLogP1.93
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
CID 87927353
N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide
CID 11724702
N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87927906
(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 10949332
4-cyano-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]benzamide
CID 101492596
3-phenyl-N-(2-phenylethyl)-2-[(4-propan-2-ylphenyl)carbamoylamino]propanamide
CID 42702046
N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide
CID 87927641
N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
CID 87926841
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69109708

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide?
The IUPAC name of N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide (CID 87927842) is N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide is N#CCNC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide?
The InChIKey is OMMSLSJWFAODIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c20-10-11-22-18(25)17(12-14-4-2-1-3-5-14)24-19(26)23-16-8-6-15(13-21)7-9-16/h1-9,17H,11-12H2,(H,22,25)(H2,23,24,26).
What are the key properties of N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide?
N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 347.38 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 87927842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).