1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide

C23H26BrN3O2 — CID 43923607

IUPAC1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)C1CCCN(Cc2cccc(Br)c2)C1
InChIInChI=1S/C23H26BrN3O2/c1-2-12-25-23(29)20-10-3-4-11-21(20)26-22(28)18-8-6-13-27(16-18)15-17-7-5-9-19(24)14-17/h2-5,7,9-11,14,18H,1,6,8,12-13,15-16H2,(H,25,29)(H,26,28)
InChIKeyRXLASPUPSLZQQG-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.22
Rot. Bonds7

About 1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide

1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide (PubChem CID 43923607) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
PubChem CID43923607
Molecular FormulaC23H26BrN3O2
Molecular Weight456.38 g/mol
Exact Mass455.12
IUPAC Name1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)C1CCCN(Cc2cccc(Br)c2)C1
InChIInChI=1S/C23H26BrN3O2/c1-2-12-25-23(29)20-10-3-4-11-21(20)26-22(28)18-8-6-13-27(16-18)15-17-7-5-9-19(24)14-17/h2-5,7,9-11,14,18H,1,6,8,12-13,15-16H2,(H,25,29)(H,26,28)
InChIKeyRXLASPUPSLZQQG-UHFFFAOYSA-N
XLogP4.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43923600
1-[(2,6-dichlorophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43923606
1-[(3-bromophenyl)methyl]-N-(2-chlorophenyl)piperidine-3-carboxamide
CID 43919379
1-[(3-bromophenyl)methyl]-N-(3-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 43921642
1-[(3-bromophenyl)methyl]-N-(2-phenylsulfanylphenyl)piperidine-3-carboxamide
CID 43924958
(3R)-1-benzyl-N-prop-2-enylpiperidine-3-carboxamide
CID 93490114
N-[2-(benzylcarbamoyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43923445
1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917480
1-[(3,4-dichlorophenyl)methyl]-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 43923526
methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5-dimethoxybenzoate
CID 43925735
1-[(3-bromophenyl)methyl]-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43925624
(3S)-1-(dimethylsulfamoyl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 94019369

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide (CID 43923607) is 1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide is C=CCNC(=O)c1ccccc1NC(=O)C1CCCN(Cc2cccc(Br)c2)C1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide?
The InChIKey is RXLASPUPSLZQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c1-2-12-25-23(29)20-10-3-4-11-21(20)26-22(28)18-8-6-13-27(16-18)15-17-7-5-9-19(24)14-17/h2-5,7,9-11,14,18H,1,6,8,12-13,15-16H2,(H,25,29)(H,26,28).
What are the key properties of 1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide?
1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide has a molecular weight of 456.38 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43923607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).