N-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide

C17H20ClN3O — CID 75515340

IUPACN-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide
SMILESCc1ccc(NC(=O)CCNC(C)c2cccnc2)c(Cl)c1
InChIInChI=1S/C17H20ClN3O/c1-12-5-6-16(15(18)10-12)21-17(22)7-9-20-13(2)14-4-3-8-19-11-14/h3-6,8,10-11,13,20H,7,9H2,1-2H3,(H,21,22)
InChIKeyJJJAVRJQNBIIMB-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.72
Rot. Bonds6

About N-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide

N-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide (PubChem CID 75515340) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide
PubChem CID75515340
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC NameN-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide
SMILESCc1ccc(NC(=O)CCNC(C)c2cccnc2)c(Cl)c1
InChIInChI=1S/C17H20ClN3O/c1-12-5-6-16(15(18)10-12)21-17(22)7-9-20-13(2)14-4-3-8-19-11-14/h3-6,8,10-11,13,20H,7,9H2,1-2H3,(H,21,22)
InChIKeyJJJAVRJQNBIIMB-UHFFFAOYSA-N
XLogP3.72
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[[(1R)-1-pyridin-3-ylethyl]amino]acetamide
CID 81396572
N-(5-chloro-2-methylphenyl)-2-[[(1S)-1-pyridin-3-ylethyl]amino]acetamide
CID 81395668
3-[[(1S)-1-pyridin-3-ylethyl]amino]propanoic acid
CID 81404422
N-(2-chloro-4-methylphenyl)-2-[[(1R)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9131471
N-(2-chloro-4-methylphenyl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9392747
N-methyl-4-[[(1S)-1-pyridin-3-ylethyl]amino]butanamide
CID 81405194
N-(4-bromo-2-chlorophenyl)-3-(propan-2-ylamino)propanamide
CID 54925056
3-(3-chloro-4-methylphenyl)-N-[(1R)-1-pyridin-3-ylethyl]propanamide
CID 30537602
5-(1-pyridin-3-ylethylamino)pentanamide
CID 103529775
ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate
CID 47064936
N-(2-chloro-4-methylphenyl)-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8915975
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide
CID 111002393

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide (CID 75515340) is N-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide is Cc1ccc(NC(=O)CCNC(C)c2cccnc2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide?
The InChIKey is JJJAVRJQNBIIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-12-5-6-16(15(18)10-12)21-17(22)7-9-20-13(2)14-4-3-8-19-11-14/h3-6,8,10-11,13,20H,7,9H2,1-2H3,(H,21,22).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide?
N-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide has a molecular weight of 317.82 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-(1-pyridin-3-ylethylamino)propanamide is sourced from PubChem (CID 75515340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).