3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide

C21H24BrN3O2 — CID 50789043

IUPAC3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCCC(c2cccc(C(=O)NCc3cccc(Br)c3)c2)C1
InChIInChI=1S/C21H24BrN3O2/c1-23-21(27)25-10-4-8-18(14-25)16-6-3-7-17(12-16)20(26)24-13-15-5-2-9-19(22)11-15/h2-3,5-7,9,11-12,18H,4,8,10,13-14H2,1H3,(H,23,27)(H,24,26)
InChIKeyNBPGOVOBCVGDDQ-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.90
Rot. Bonds4

About 3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide

3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide (PubChem CID 50789043) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
PubChem CID50789043
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCCC(c2cccc(C(=O)NCc3cccc(Br)c3)c2)C1
InChIInChI=1S/C21H24BrN3O2/c1-23-21(27)25-10-4-8-18(14-25)16-6-3-7-17(12-16)20(26)24-13-15-5-2-9-19(22)11-15/h2-3,5-7,9,11-12,18H,4,8,10,13-14H2,1H3,(H,23,27)(H,24,26)
InChIKeyNBPGOVOBCVGDDQ-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 92890941
(3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872985
(3R)-N-methyl-3-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92891498
(3R)-3-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891138
(3R)-3-[3-[(3-methylphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 92872816
(3S)-3-[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 92891338
N-methyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50789022
N-benzyl-3-[1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 46333935
3-[3-[(4-ethylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789050
(3S)-3-[3-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
CID 92872821
(3R)-3-[3-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92891212
3-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-N-(4-ethylphenyl)piperidine-1-carboxamide
CID 46334145

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide (CID 50789043) is 3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCCC(c2cccc(C(=O)NCc3cccc(Br)c3)c2)C1.
What is the InChIKey of 3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide?
The InChIKey is NBPGOVOBCVGDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-23-21(27)25-10-4-8-18(14-25)16-6-3-7-17(12-16)20(26)24-13-15-5-2-9-19(22)11-15/h2-3,5-7,9,11-12,18H,4,8,10,13-14H2,1H3,(H,23,27)(H,24,26).
What are the key properties of 3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide?
3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide has a molecular weight of 430.35 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 50789043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).