1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one

C34H42N2O2 — CID 46062836

IUPAC1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CC(CN2CCC(Cc3ccccc3)CC2)C(c2ccccc2OC)C1)c1ccccc1
InChIInChI=1S/C34H42N2O2/c1-3-30(28-14-8-5-9-15-28)34(37)36-24-29(32(25-36)31-16-10-11-17-33(31)38-2)23-35-20-18-27(19-21-35)22-26-12-6-4-7-13-26/h4-17,27,29-30,32H,3,18-25H2,1-2H3
InChIKeyOORDXFYBIWXKGQ-UHFFFAOYSA-N
MW510.72 g/mol
LogP6.39
Rot. Bonds9

About 1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one

1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one (PubChem CID 46062836) has the molecular formula C34H42N2O2 and a molecular weight of 510.72 g/mol. Its IUPAC name is 1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
PubChem CID46062836
Molecular FormulaC34H42N2O2
Molecular Weight510.72 g/mol
Exact Mass510.32
IUPAC Name1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CC(CN2CCC(Cc3ccccc3)CC2)C(c2ccccc2OC)C1)c1ccccc1
InChIInChI=1S/C34H42N2O2/c1-3-30(28-14-8-5-9-15-28)34(37)36-24-29(32(25-36)31-16-10-11-17-33(31)38-2)23-35-20-18-27(19-21-35)22-26-12-6-4-7-13-26/h4-17,27,29-30,32H,3,18-25H2,1-2H3
InChIKeyOORDXFYBIWXKGQ-UHFFFAOYSA-N
XLogP6.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone
CID 92992190
[3-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-phenylmethanone
CID 22116088
methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 42863797
[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991705
1-(3-aminoazetidin-1-yl)-2-phenylbutan-1-one
CID 63753267
3-[4-(2-methoxyphenyl)piperidin-1-yl]-2-phenylpropanoic acid
CID 56993017
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 120733699
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 80667782
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771
[3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 42863794
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one (CID 46062836) is 1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CC(CN2CCC(Cc3ccccc3)CC2)C(c2ccccc2OC)C1)c1ccccc1.
What is the InChIKey of 1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one?
The InChIKey is OORDXFYBIWXKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O2/c1-3-30(28-14-8-5-9-15-28)34(37)36-24-29(32(25-36)31-16-10-11-17-33(31)38-2)23-35-20-18-27(19-21-35)22-26-12-6-4-7-13-26/h4-17,27,29-30,32H,3,18-25H2,1-2H3.
What are the key properties of 1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one?
1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 510.72 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 46062836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).