2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C27H30N2O3 — CID 78841057

IUPAC2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CNC(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C27H30N2O3/c1-31-24-16-15-22(18-25(24)32-2)23-14-9-17-29(23)26(30)19-28-27(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,15-16,18,23,27-28H,9,14,17,19H2,1-2H3
InChIKeyWXMWDKYKTPCNPU-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.75
Rot. Bonds8

About 2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 78841057) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID78841057
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CNC(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C27H30N2O3/c1-31-24-16-15-22(18-25(24)32-2)23-14-9-17-29(23)26(30)19-28-27(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,15-16,18,23,27-28H,9,14,17,19H2,1-2H3
InChIKeyWXMWDKYKTPCNPU-UHFFFAOYSA-N
XLogP4.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671
2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 112811183
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 30146061
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone
CID 8756068
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 25496967
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46420243
2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974677
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[(1S)-1-(4-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]urea
CID 32905990

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 78841057) is 2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(C2CCCN2C(=O)CNC(c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of 2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is WXMWDKYKTPCNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-31-24-16-15-22(18-25(24)32-2)23-14-9-17-29(23)26(30)19-28-27(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13,15-16,18,23,27-28H,9,14,17,19H2,1-2H3.
What are the key properties of 2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 430.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 78841057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).