1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one

C30H31NO3 — CID 16725440

IUPAC1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(C(=O)c2ccccc2)C(c2cccc(C)c2C)C(C(=O)c2ccccc2)C1
InChIInChI=1S/C30H31NO3/c1-4-27(32)31-18-25(29(33)22-13-7-5-8-14-22)28(24-17-11-12-20(2)21(24)3)26(19-31)30(34)23-15-9-6-10-16-23/h5-17,25-26,28H,4,18-19H2,1-3H3
InChIKeyCXVOLHVVQNZQQP-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.64
Rot. Bonds6

About 1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one

1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one (PubChem CID 16725440) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one
PubChem CID16725440
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(C(=O)c2ccccc2)C(c2cccc(C)c2C)C(C(=O)c2ccccc2)C1
InChIInChI=1S/C30H31NO3/c1-4-27(32)31-18-25(29(33)22-13-7-5-8-14-22)28(24-17-11-12-20(2)21(24)3)26(19-31)30(34)23-15-9-6-10-16-23/h5-17,25-26,28H,4,18-19H2,1-3H3
InChIKeyCXVOLHVVQNZQQP-UHFFFAOYSA-N
XLogP5.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-phenylmethanone
CID 16725568
[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone
CID 69186607
methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate
CID 16725625
methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate
CID 91438600
[(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone
CID 87729558
[(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone
CID 173119869
[(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone
CID 68880558
2-[3,5-dibenzoyl-4-(3-chloro-2-methylphenyl)piperidin-1-yl]-N,N-dimethylacetamide
CID 16725650
4-[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-1-phenylbut-2-en-1-one
CID 69183077
[(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone
CID 68880745
4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one
CID 91046657
1-[6-[(Z)-3-phenylpent-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 69451510

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one (CID 16725440) is 1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one is CCC(=O)N1CC(C(=O)c2ccccc2)C(c2cccc(C)c2C)C(C(=O)c2ccccc2)C1.
What is the InChIKey of 1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one?
The InChIKey is CXVOLHVVQNZQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO3/c1-4-27(32)31-18-25(29(33)22-13-7-5-8-14-22)28(24-17-11-12-20(2)21(24)3)26(19-31)30(34)23-15-9-6-10-16-23/h5-17,25-26,28H,4,18-19H2,1-3H3.
What are the key properties of 1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one?
1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one has a molecular weight of 453.58 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 16725440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).