3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide

C16H21ClN2O3 — CID 113127358

IUPAC3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(=O)N(CCC(=O)NCC1CCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O3/c1-12(20)19(14-6-4-13(17)5-7-14)9-8-16(21)18-11-15-3-2-10-22-15/h4-7,15H,2-3,8-11H2,1H3,(H,18,21)
InChIKeyGJBJJDBZPVULPP-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.38
Rot. Bonds6

About 3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide

3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 113127358) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide
PubChem CID113127358
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(=O)N(CCC(=O)NCC1CCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O3/c1-12(20)19(14-6-4-13(17)5-7-14)9-8-16(21)18-11-15-3-2-10-22-15/h4-7,15H,2-3,8-11H2,1H3,(H,18,21)
InChIKeyGJBJJDBZPVULPP-UHFFFAOYSA-N
XLogP2.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113171488
3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113126514
3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113128368
3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
CID 113133699
3-(N-acetyl-3,4-dimethoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113130194
2-(N,4-diacetylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113175560
2-(N-acetyl-4-ethylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113169221
2-(4-chloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 976928
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 113118732
2-(N-acetyl-4-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113173863
3-(3,4-difluoro-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113147211
3-(3,4-dichloro-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113146467

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide (CID 113127358) is 3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide is CC(=O)N(CCC(=O)NCC1CCCO1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is GJBJJDBZPVULPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-12(20)19(14-6-4-13(17)5-7-14)9-8-16(21)18-11-15-3-2-10-22-15/h4-7,15H,2-3,8-11H2,1H3,(H,18,21).
What are the key properties of 3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide?
3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 324.81 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 113127358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).