N-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide

C20H18N4O2 — CID 95595436

IUPACN-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide
SMILESN#CCN(CC#N)C(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N4O2/c21-11-13-24(14-12-22)19(25)15-18(16-7-3-1-4-8-16)23-20(26)17-9-5-2-6-10-17/h1-10,18H,13-15H2,(H,23,26)/t18-/m1/s1
InChIKeyYVHLVNUIRXQEMQ-GOSISDBHSA-N
MW346.39 g/mol
LogP2.42
Rot. Bonds7

About N-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide

N-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 95595436) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID95595436
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC NameN-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide
SMILESN#CCN(CC#N)C(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N4O2/c21-11-13-24(14-12-22)19(25)15-18(16-7-3-1-4-8-16)23-20(26)17-9-5-2-6-10-17/h1-10,18H,13-15H2,(H,23,26)/t18-/m1/s1
InChIKeyYVHLVNUIRXQEMQ-GOSISDBHSA-N
XLogP2.42
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 40591318
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
cyanomethyl (3R)-3-benzamido-3-phenylpropanoate
CID 7214927
N-[(1S)-3-(ethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 94041793
N-[3-[butyl(methyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 78796197
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
N-[3-[ethyl(thiophen-2-ylmethyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 55373105
N-[(1R)-3-[[2-(dimethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 9480729
4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid
CID 119173149
N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
CID 175746997
N-[(1R)-3-[[(2R)-butan-2-yl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 29195709

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide (CID 95595436) is N-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide is N#CCN(CC#N)C(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is YVHLVNUIRXQEMQ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18N4O2/c21-11-13-24(14-12-22)19(25)15-18(16-7-3-1-4-8-16)23-20(26)17-9-5-2-6-10-17/h1-10,18H,13-15H2,(H,23,26)/t18-/m1/s1.
What are the key properties of N-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide?
N-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 346.39 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[bis(cyanomethyl)amino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 95595436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).