3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide

C17H25ClN2O2 — CID 113128018

IUPAC3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide
SMILESCC(=O)N(CCC(=O)NCCC(C)C)c1ccc(C)c(Cl)c1
InChIInChI=1S/C17H25ClN2O2/c1-12(2)7-9-19-17(22)8-10-20(14(4)21)15-6-5-13(3)16(18)11-15/h5-6,11-12H,7-10H2,1-4H3,(H,19,22)
InChIKeyQJNWZHQQSMLVDE-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.55
Rot. Bonds7

About 3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide

3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide (PubChem CID 113128018) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide
PubChem CID113128018
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide
SMILESCC(=O)N(CCC(=O)NCCC(C)C)c1ccc(C)c(Cl)c1
InChIInChI=1S/C17H25ClN2O2/c1-12(2)7-9-19-17(22)8-10-20(14(4)21)15-6-5-13(3)16(18)11-15/h5-6,11-12H,7-10H2,1-4H3,(H,19,22)
InChIKeyQJNWZHQQSMLVDE-UHFFFAOYSA-N
XLogP3.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-acetamido-N-acetylanilino)-N-(3-methylbutyl)propanamide
CID 113131124
3-(N-acetyl-3,4-dimethylanilino)-N-(2-methylpropyl)propanamide
CID 113124465
3-(N-acetyl-4-propan-2-yloxyanilino)-N-(3-methylbutyl)propanamide
CID 113129869
3-(N-acetyl-3-chloro-4-methylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 113128043
3-(N-acetyl-3-chloro-4-methylanilino)-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 113128003
3-(N-acetyl-3-chloro-4-methylanilino)-N-(4-acetylphenyl)propanamide
CID 113128077
3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide
CID 113128357
methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131614
3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide
CID 113131659
methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
CID 113060022
3-(N-acetyl-3-chloro-4-methylanilino)-N-(2-fluorophenyl)propanamide
CID 113128049
3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid
CID 82320541

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide (CID 113128018) is 3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide is CC(=O)N(CCC(=O)NCCC(C)C)c1ccc(C)c(Cl)c1.
What is the InChIKey of 3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide?
The InChIKey is QJNWZHQQSMLVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-12(2)7-9-19-17(22)8-10-20(14(4)21)15-6-5-13(3)16(18)11-15/h5-6,11-12H,7-10H2,1-4H3,(H,19,22).
What are the key properties of 3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide?
3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide has a molecular weight of 324.85 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 113128018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).