3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide

C17H23ClN2O4 — CID 113128368

IUPAC3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
SMILESCOc1ccc(N(CCC(=O)NCC2CCCO2)C(C)=O)cc1Cl
InChIInChI=1S/C17H23ClN2O4/c1-12(21)20(13-5-6-16(23-2)15(18)10-13)8-7-17(22)19-11-14-4-3-9-24-14/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,19,22)
InChIKeyJVBOYFUYJQMRGA-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.39
Rot. Bonds7

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

3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 113128368) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
PubChem CID113128368
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
SMILESCOc1ccc(N(CCC(=O)NCC2CCCO2)C(C)=O)cc1Cl
InChIInChI=1S/C17H23ClN2O4/c1-12(21)20(13-5-6-16(23-2)15(18)10-13)8-7-17(22)19-11-14-4-3-9-24-14/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,19,22)
InChIKeyJVBOYFUYJQMRGA-UHFFFAOYSA-N
XLogP2.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-acetyl-3,4-dimethoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113130194
3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113127358
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1143002
3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113126514
3-chloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7426624
3-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 113121874
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1143041
2-(N-acetyl-2-methoxy-5-methylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113174034
3-(3,4-dichloro-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113146467
2-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113171488
3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113128420
3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
CID 113133699

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide (CID 113128368) is 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide is COc1ccc(N(CCC(=O)NCC2CCCO2)C(C)=O)cc1Cl.
What is the InChIKey of 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is JVBOYFUYJQMRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-12(21)20(13-5-6-16(23-2)15(18)10-13)8-7-17(22)19-11-14-4-3-9-24-14/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,19,22).
What are the key properties of 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide?
3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 354.83 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 113128368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).