3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide

C16H23ClN2O3 — CID 113128357

IUPAC3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(N(CCC(=O)NCC(C)C)C(C)=O)cc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-11(2)10-18-16(21)7-8-19(12(3)20)13-5-6-15(22-4)14(17)9-13/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,21)
InChIKeyVMGMUDIXDNKCFR-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.86
Rot. Bonds7

About 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide

3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide (PubChem CID 113128357) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide
PubChem CID113128357
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(N(CCC(=O)NCC(C)C)C(C)=O)cc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-11(2)10-18-16(21)7-8-19(12(3)20)13-5-6-15(22-4)14(17)9-13/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,21)
InChIKeyVMGMUDIXDNKCFR-UHFFFAOYSA-N
XLogP2.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-acetyl-3,4-dimethylanilino)-N-(2-methylpropyl)propanamide
CID 113124465
3-(N-acetyl-3-methoxyanilino)-N-(2-methylpropyl)propanamide
CID 113128873
3-(N-acetyl-3,5-dichloroanilino)-N-(2-methylpropyl)propanamide
CID 113134052
3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113128420
N-(3-chloro-4-methoxyphenyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113060254
3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113128368
3-(N-acetylanilino)-N-(2-methylpropyl)propanamide
CID 113123336
3-(N-acetyl-3,4-dimethoxyanilino)-N-propan-2-ylpropanamide
CID 113130179
3-(N-acetyl-3,4-dimethoxyanilino)-N-[(2-chlorophenyl)methyl]propanamide
CID 113130211
3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide
CID 113128018
3-(N-acetyl-4-tert-butylanilino)-N-(2-methylpropyl)propanamide
CID 113126503
3-(N-acetyl-3,4-dimethoxyanilino)-N-prop-2-enylpropanamide
CID 113130181

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide (CID 113128357) is 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide is COc1ccc(N(CCC(=O)NCC(C)C)C(C)=O)cc1Cl.
What is the InChIKey of 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide?
The InChIKey is VMGMUDIXDNKCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-11(2)10-18-16(21)7-8-19(12(3)20)13-5-6-15(22-4)14(17)9-13/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,21).
What are the key properties of 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide?
3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide has a molecular weight of 326.82 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 113128357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).