1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone

C23H34N2O — CID 158479239

IUPAC1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone
SMILESO=C(C[C@H]1CCCC[C@@H]1N1CCCC1)C1CCCN1Cc1ccccc1
InChIInChI=1S/C23H34N2O/c26-23(17-20-11-4-5-12-21(20)24-14-6-7-15-24)22-13-8-16-25(22)18-19-9-2-1-3-10-19/h1-3,9-10,20-22H,4-8,11-18H2/t20-,21+,22?/m1/s1
InChIKeyHHHVNCVNCQEJOH-LKXRKSRJSA-N
MW354.54 g/mol
LogP4.26
Rot. Bonds6

About 1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone

1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone (PubChem CID 158479239) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone
PubChem CID158479239
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone
SMILESO=C(C[C@H]1CCCC[C@@H]1N1CCCC1)C1CCCN1Cc1ccccc1
InChIInChI=1S/C23H34N2O/c26-23(17-20-11-4-5-12-21(20)24-14-6-7-15-24)22-13-8-16-25(22)18-19-9-2-1-3-10-19/h1-3,9-10,20-22H,4-8,11-18H2/t20-,21+,22?/m1/s1
InChIKeyHHHVNCVNCQEJOH-LKXRKSRJSA-N
XLogP4.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone with MolForge

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Related Compounds

methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 70799307
benzyl 2-(2-pyrrolidin-1-ylcyclobutyl)acetate
CID 58062979
(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 161179572
(1-benzylpyrrolidin-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 60578972
2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate
CID 97216470
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
2-(1-benzyl-2-ethylpiperidin-3-yl)acetic acid
CID 18928668
1-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]piperidine-2-carboxamide
CID 120947149

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone?
The IUPAC name of 1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone (CID 158479239) is 1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone.
What is the SMILES notation for 1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone?
The canonical SMILES for 1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone is O=C(C[C@H]1CCCC[C@@H]1N1CCCC1)C1CCCN1Cc1ccccc1.
What is the InChIKey of 1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone?
The InChIKey is HHHVNCVNCQEJOH-LKXRKSRJSA-N. The full InChI is InChI=1S/C23H34N2O/c26-23(17-20-11-4-5-12-21(20)24-14-6-7-15-24)22-13-8-16-25(22)18-19-9-2-1-3-10-19/h1-3,9-10,20-22H,4-8,11-18H2/t20-,21+,22?/m1/s1.
What are the key properties of 1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone?
1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone has a molecular weight of 354.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-2-yl)-2-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]ethanone is sourced from PubChem (CID 158479239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).