(3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide

C21H24BrN3O2 — CID 95088063

IUPAC(3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide
SMILESC[C@]1(C(=O)NCc2ccccc2)CCCN(C(=O)Nc2ccccc2Br)C1
InChIInChI=1S/C21H24BrN3O2/c1-21(19(26)23-14-16-8-3-2-4-9-16)12-7-13-25(15-21)20(27)24-18-11-6-5-10-17(18)22/h2-6,8-11H,7,12-15H2,1H3,(H,23,26)(H,24,27)/t21-/m0/s1
InChIKeyDDNFPERCIXBBFL-NRFANRHFSA-N
MW430.35 g/mol
LogP4.40
Rot. Bonds4

About (3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide

(3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide (PubChem CID 95088063) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is (3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide
PubChem CID95088063
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name(3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide
SMILESC[C@]1(C(=O)NCc2ccccc2)CCCN(C(=O)Nc2ccccc2Br)C1
InChIInChI=1S/C21H24BrN3O2/c1-21(19(26)23-14-16-8-3-2-4-9-16)12-7-13-25(15-21)20(27)24-18-11-6-5-10-17(18)22/h2-6,8-11H,7,12-15H2,1H3,(H,23,26)(H,24,27)/t21-/m0/s1
InChIKeyDDNFPERCIXBBFL-NRFANRHFSA-N
XLogP4.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-N-dibenzyl-3-methylpiperidine-1,3-dicarboxamide
CID 53117404
(3S)-3-N-benzyl-1-N-(2-ethoxyphenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 93071343
(3S)-3-N-benzyl-1-N-(4-fluorophenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088079
(3R)-3-N-benzyl-1-N-(4-fluorophenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088080
3-N-[(4-fluorophenyl)methyl]-1-N-(2-methoxyphenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 53117301
(3R)-1-N-(2-methoxyphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 95087951
(3S)-3-N-benzyl-1-N-(3-fluorophenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088103
(3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide
CID 95087595
(3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 95087988
(3R)-1-N-(2,3-dimethylphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
CID 95087885
(3S)-3-N-benzyl-1-N-(3,4-dimethoxyphenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088047
3-N-[(3-methoxyphenyl)methyl]-3-methyl-1-N-(2-methylphenyl)piperidine-1,3-dicarboxamide
CID 53117270

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide (CID 95088063) is (3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide is C[C@]1(C(=O)NCc2ccccc2)CCCN(C(=O)Nc2ccccc2Br)C1.
What is the InChIKey of (3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide?
The InChIKey is DDNFPERCIXBBFL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-21(19(26)23-14-16-8-3-2-4-9-16)12-7-13-25(15-21)20(27)24-18-11-6-5-10-17(18)22/h2-6,8-11H,7,12-15H2,1H3,(H,23,26)(H,24,27)/t21-/m0/s1.
What are the key properties of (3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide?
(3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide has a molecular weight of 430.35 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 95088063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).