methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate

C31H34N2O4 — CID 16725625

IUPACmethyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate
SMILESCOC(=O)NCCN1CC(C(=O)c2ccccc2)C(c2cccc(C)c2C)C(C(=O)c2ccccc2)C1
InChIInChI=1S/C31H34N2O4/c1-21-11-10-16-25(22(21)2)28-26(29(34)23-12-6-4-7-13-23)19-33(18-17-32-31(36)37-3)20-27(28)30(35)24-14-8-5-9-15-24/h4-16,26-28H,17-20H2,1-3H3,(H,32,36)
InChIKeyWLCCHQBNSYIADN-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.06
Rot. Bonds8

About methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate

methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate (PubChem CID 16725625) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate
PubChem CID16725625
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Namemethyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate
SMILESCOC(=O)NCCN1CC(C(=O)c2ccccc2)C(c2cccc(C)c2C)C(C(=O)c2ccccc2)C1
InChIInChI=1S/C31H34N2O4/c1-21-11-10-16-25(22(21)2)28-26(29(34)23-12-6-4-7-13-23)19-33(18-17-32-31(36)37-3)20-27(28)30(35)24-14-8-5-9-15-24/h4-16,26-28H,17-20H2,1-3H3,(H,32,36)
InChIKeyWLCCHQBNSYIADN-UHFFFAOYSA-N
XLogP5.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate
CID 91438600
[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone
CID 69186607
1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one
CID 16725440
[(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone
CID 173119869
[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-phenylmethanone
CID 16725568
N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide
CID 68881212
(3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
CID 69173276
[(3R,5S)-1-[2-(dimethylamino)ethyl]-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)piperidin-3-yl]-(3-fluorophenyl)methanone
CID 68880558
[(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone
CID 68880745
[(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone
CID 87729558
2-[3,5-dibenzoyl-4-(3-chloro-2-methylphenyl)piperidin-1-yl]-N,N-dimethylacetamide
CID 16725650
[(5S)-5-benzoyl-1-[2-(dimethylamino)ethyl]-4-phenylpiperidin-3-yl]-phenylmethanone
CID 90821158

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate (CID 16725625) is methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate is COC(=O)NCCN1CC(C(=O)c2ccccc2)C(c2cccc(C)c2C)C(C(=O)c2ccccc2)C1.
What is the InChIKey of methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate?
The InChIKey is WLCCHQBNSYIADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-21-11-10-16-25(22(21)2)28-26(29(34)23-12-6-4-7-13-23)19-33(18-17-32-31(36)37-3)20-27(28)30(35)24-14-8-5-9-15-24/h4-16,26-28H,17-20H2,1-3H3,(H,32,36).
What are the key properties of methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate?
methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate has a molecular weight of 498.62 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 16725625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).