1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one

C23H29NO4 — CID 51337904

IUPAC1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCCC2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H29NO4/c1-26-20-15-18(16-21(27-2)23(20)28-3)11-12-22(25)24-13-7-10-19(24)14-17-8-5-4-6-9-17/h4-6,8-9,15-16,19H,7,10-14H2,1-3H3
InChIKeyASUVJNBCSLNKEO-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.88
Rot. Bonds8

About 1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one

1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 51337904) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID51337904
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCCC2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H29NO4/c1-26-20-15-18(16-21(27-2)23(20)28-3)11-12-22(25)24-13-7-10-19(24)14-17-8-5-4-6-9-17/h4-6,8-9,15-16,19H,7,10-14H2,1-3H3
InChIKeyASUVJNBCSLNKEO-UHFFFAOYSA-N
XLogP3.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-ethylpiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94337272
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 63395803
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4806746
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867
(2-benzylpyrrolidin-1-yl)-(2-methoxy-5-methylsulfonylphenyl)methanone
CID 126807281
1-(2-phenylacetyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 47720144
7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one
CID 60940295
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119468901
1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one
CID 95295343

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 51337904) is 1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(CCC(=O)N2CCCC2Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is ASUVJNBCSLNKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-26-20-15-18(16-21(27-2)23(20)28-3)11-12-22(25)24-13-7-10-19(24)14-17-8-5-4-6-9-17/h4-6,8-9,15-16,19H,7,10-14H2,1-3H3.
What are the key properties of 1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 383.49 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylpyrrolidin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 51337904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).