1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one

C17H25NO3 — CID 6430840

IUPAC1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one
SMILESCCOc1ccc(C(=O)C(C)N2CCCC2)cc1OCC
InChIInChI=1S/C17H25NO3/c1-4-20-15-9-8-14(12-16(15)21-5-2)17(19)13(3)18-10-6-7-11-18/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyDVJPWRRCEUOMPF-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.15
Rot. Bonds7

About 1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one

1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one (PubChem CID 6430840) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one
PubChem CID6430840
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one
SMILESCCOc1ccc(C(=O)C(C)N2CCCC2)cc1OCC
InChIInChI=1S/C17H25NO3/c1-4-20-15-9-8-14(12-16(15)21-5-2)17(19)13(3)18-10-6-7-11-18/h8-9,12-13H,4-7,10-11H2,1-3H3
InChIKeyDVJPWRRCEUOMPF-UHFFFAOYSA-N
XLogP3.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxy-3-propan-2-ylphenyl)-2-piperazin-1-ylpropan-1-one
CID 82264084
2-cyclopropyl-1-(3,4-diethoxyphenyl)propan-1-one
CID 83154555
2-(azocan-1-yl)-1-(4-ethylphenyl)propan-1-one
CID 43228442
1-(3,4-diethoxyphenyl)-2-piperidin-1-ylethanone
CID 82050354
2-chloro-1-(3,4-diethoxyphenyl)butan-1-one
CID 82254834
1-naphthalen-2-yl-2-piperidin-1-ylpropan-1-one;hydrochloride
CID 2845131
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
1-phenyl-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21114962
3,4-diethoxy-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4807732
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 7785718
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one (CID 6430840) is 1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one is CCOc1ccc(C(=O)C(C)N2CCCC2)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one?
The InChIKey is DVJPWRRCEUOMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-20-15-9-8-14(12-16(15)21-5-2)17(19)13(3)18-10-6-7-11-18/h8-9,12-13H,4-7,10-11H2,1-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one?
1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one has a molecular weight of 291.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 6430840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).