2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide

C18H18N4O2 — CID 26543694

IUPAC2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1NCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C18H18N4O2/c1-20-18(24)15-4-2-3-5-16(15)21-12-17(23)22-14-8-6-13(7-9-14)10-11-19/h2-9,21H,10,12H2,1H3,(H,20,24)(H,22,23)
InChIKeyCQRKBRWMZPYZHN-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.16
Rot. Bonds6

About 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide

2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide (PubChem CID 26543694) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
PubChem CID26543694
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1NCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C18H18N4O2/c1-20-18(24)15-4-2-3-5-16(15)21-12-17(23)22-14-8-6-13(7-9-14)10-11-19/h2-9,21H,10,12H2,1H3,(H,20,24)(H,22,23)
InChIKeyCQRKBRWMZPYZHN-UHFFFAOYSA-N
XLogP2.16
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromoanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 42069262
2-[[2-(4-methylanilino)-2-oxoethyl]amino]-N-(4-methylphenyl)benzamide
CID 9106347
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 26543586
2-[[2-(3-ethylanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 26543572
2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 26543564
N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide
CID 51202790
2-[[2-(4-ethylanilino)-2-oxoethyl]amino]benzamide
CID 16606561
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
N-(4-chlorophenyl)-2-[[2-(4-methylanilino)-2-oxoethyl]amino]benzamide
CID 18205586
N-[4-(cyanomethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 60682495
2-(2-acetylanilino)-N-phenylacetamide
CID 9103782
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide (CID 26543694) is 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1NCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide?
The InChIKey is CQRKBRWMZPYZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-20-18(24)15-4-2-3-5-16(15)21-12-17(23)22-14-8-6-13(7-9-14)10-11-19/h2-9,21H,10,12H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide?
2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide has a molecular weight of 322.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide is sourced from PubChem (CID 26543694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).