2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide

C19H20N4O2 — CID 87927353

IUPAC2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
SMILESN#CCNC(=O)C(Cc1ccccc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H20N4O2/c20-11-12-21-18(24)17(13-15-7-3-1-4-8-15)23-19(25)22-14-16-9-5-2-6-10-16/h1-10,17H,12-14H2,(H,21,24)(H2,22,23,25)
InChIKeyOTVSXBGPIUFEMH-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.74
Rot. Bonds7

About 2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide

2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide (PubChem CID 87927353) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
PubChem CID87927353
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
SMILESN#CCNC(=O)C(Cc1ccccc1)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H20N4O2/c20-11-12-21-18(24)17(13-15-7-3-1-4-8-15)23-19(25)22-14-16-9-5-2-6-10-16/h1-10,17H,12-14H2,(H,21,24)(H2,22,23,25)
InChIKeyOTVSXBGPIUFEMH-UHFFFAOYSA-N
XLogP1.74
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
CID 87927842
(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 10949332
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697
N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide
CID 11724702
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
2-(benzylcarbamoylamino)-N-(2-benzylphenyl)-3-phenylpropanamide
CID 42696556
methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
CID 4593690
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide (CID 87927353) is 2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide is N#CCNC(=O)C(Cc1ccccc1)NC(=O)NCc1ccccc1.
What is the InChIKey of 2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide?
The InChIKey is OTVSXBGPIUFEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c20-11-12-21-18(24)17(13-15-7-3-1-4-8-15)23-19(25)22-14-16-9-5-2-6-10-16/h1-10,17H,12-14H2,(H,21,24)(H2,22,23,25).
What are the key properties of 2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide?
2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide has a molecular weight of 336.40 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide is sourced from PubChem (CID 87927353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).