3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one

C15H22N2O3 — CID 109013354

IUPAC3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(NCCC(=O)N2CCCC2)cc1OC
InChIInChI=1S/C15H22N2O3/c1-19-13-6-5-12(11-14(13)20-2)16-8-7-15(18)17-9-3-4-10-17/h5-6,11,16H,3-4,7-10H2,1-2H3
InChIKeyNSPVBWNGZWKQTG-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.13
Rot. Bonds6

About 3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one

3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 109013354) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID109013354
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(NCCC(=O)N2CCCC2)cc1OC
InChIInChI=1S/C15H22N2O3/c1-19-13-6-5-12(11-14(13)20-2)16-8-7-15(18)17-9-3-4-10-17/h5-6,11,16H,3-4,7-10H2,1-2H3
InChIKeyNSPVBWNGZWKQTG-UHFFFAOYSA-N
XLogP2.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one
CID 109033534
1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068
methyl 3-[(3-oxo-3-piperidin-1-ylpropyl)amino]benzoate
CID 109013882
3-(3,4-dichloroanilino)-1-piperidin-1-ylpropan-1-one
CID 109013913
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013384
3,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093802
3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108967055
4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017916
3-(difluoromethoxy)-4-methoxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 55803051
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 47027251
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110805950
methyl 2-[2-methoxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]phenoxy]acetate
CID 55773755

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one (CID 109013354) is 3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one is COc1ccc(NCCC(=O)N2CCCC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is NSPVBWNGZWKQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-19-13-6-5-12(11-14(13)20-2)16-8-7-15(18)17-9-3-4-10-17/h5-6,11,16H,3-4,7-10H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one?
3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 278.35 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 109013354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).