3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one

C17H25ClN2O3 — CID 109014463

IUPAC3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCOc1cc(NCCC(=O)N2CCC(C)CC2)c(OC)cc1Cl
InChIInChI=1S/C17H25ClN2O3/c1-12-5-8-20(9-6-12)17(21)4-7-19-14-11-15(22-2)13(18)10-16(14)23-3/h10-12,19H,4-9H2,1-3H3
InChIKeyCREDDOUKGIJWRQ-UHFFFAOYSA-N
MW340.85 g/mol
LogP3.42
Rot. Bonds6

About 3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one

3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 109014463) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID109014463
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCOc1cc(NCCC(=O)N2CCC(C)CC2)c(OC)cc1Cl
InChIInChI=1S/C17H25ClN2O3/c1-12-5-8-20(9-6-12)17(21)4-7-19-14-11-15(22-2)13(18)10-16(14)23-3/h10-12,19H,4-9H2,1-3H3
InChIKeyCREDDOUKGIJWRQ-UHFFFAOYSA-N
XLogP3.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one
CID 109018258
3-(4-chloro-2,5-dimethoxyanilino)propanamide
CID 43132016
1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068
3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561086
1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819730
4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide
CID 9162779
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
CID 119413450
1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone
CID 108993787
1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one
CID 109033534
3-(2-methoxyanilino)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109032853
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
CID 47824668
1-acetyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 6466145

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one (CID 109014463) is 3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one is COc1cc(NCCC(=O)N2CCC(C)CC2)c(OC)cc1Cl.
What is the InChIKey of 3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is CREDDOUKGIJWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-12-5-8-20(9-6-12)17(21)4-7-19-14-11-15(22-2)13(18)10-16(14)23-3/h10-12,19H,4-9H2,1-3H3.
What are the key properties of 3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one?
3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 340.85 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 109014463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).