N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide

C13H16BrClN2O — CID 6464864

IUPACN-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide
SMILESCC1CCCN(C1)C(=O)NC2=C(C=C(C=C2)Br)Cl
InChIInChI=1S/C13H16BrClN2O/c1-9-3-2-6-17(8-9)13(18)16-12-5-4-10(14)7-11(12)15/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyVVSIWXOUQGWQBU-UHFFFAOYSA-N
MW331.63 g/mol
LogP3.70
Rot. Bonds1

About N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide

N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide (PubChem CID 6464864) has the molecular formula C13H16BrClN2O and a molecular weight of 331.63 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide
PubChem CID6464864
Molecular FormulaC13H16BrClN2O
Molecular Weight331.63 g/mol
Exact Mass330.01
IUPAC NameN-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide
SMILESCC1CCCN(C1)C(=O)NC2=C(C=C(C=C2)Br)Cl
InChIInChI=1S/C13H16BrClN2O/c1-9-3-2-6-17(8-9)13(18)16-12-5-4-10(14)7-11(12)15/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyVVSIWXOUQGWQBU-UHFFFAOYSA-N
XLogP3.70
TPSA32.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity303

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.63
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide (CID 6464864) is N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide is CC1CCCN(C1)C(=O)NC2=C(C=C(C=C2)Br)Cl.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide?
The InChIKey is VVSIWXOUQGWQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-9-3-2-6-17(8-9)13(18)16-12-5-4-10(14)7-11(12)15/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18).
What are the key properties of N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide?
N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide has a molecular weight of 331.63 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 6464864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).