N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide

C13H16ClN3O — CID 54920661

IUPACN-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H16ClN3O/c1-9(2)16-6-5-13(18)17-12-7-11(14)4-3-10(12)8-15/h3-4,7,9,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyQTTLMUNKCCEJCW-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.54
Rot. Bonds5

About N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide

N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide (PubChem CID 54920661) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide
PubChem CID54920661
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC NameN-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H16ClN3O/c1-9(2)16-6-5-13(18)17-12-7-11(14)4-3-10(12)8-15/h3-4,7,9,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyQTTLMUNKCCEJCW-UHFFFAOYSA-N
XLogP2.54
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-cyanophenyl)hexanamide
CID 60628682
N-(5-chloro-2-cyanophenyl)-3-(ethylamino)butanamide
CID 55123280
N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide
CID 107798202
N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 55057780
N-(5-chloro-2-cyanophenyl)-2-(5-chloro-2-methylanilino)acetamide
CID 9102944
N-(5-chloro-2-cyanophenyl)-2-[[(1R)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9131592
6-amino-N-(5-chloro-2-cyanophenyl)-4,4-dimethylhexanamide
CID 65290889
N-(5-chloro-2-cyanophenyl)-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 2684093
N-(5-chloro-2-cyanophenyl)-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253982
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 115911205
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821141
2-(1-aminocyclohexyl)-N-(5-chloro-2-cyanophenyl)acetamide
CID 64684415

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide?
The IUPAC name of N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide (CID 54920661) is N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide?
The canonical SMILES for N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide is CC(C)NCCC(=O)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide?
The InChIKey is QTTLMUNKCCEJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9(2)16-6-5-13(18)17-12-7-11(14)4-3-10(12)8-15/h3-4,7,9,16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide?
N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide has a molecular weight of 265.74 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 54920661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).