1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide

C16H24BrN3O — CID 62911163

IUPAC1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide
SMILESCNC(C)c1ccc(N2CC(C(N)=O)CCC2C)c(Br)c1
InChIInChI=1S/C16H24BrN3O/c1-10-4-5-13(16(18)21)9-20(10)15-7-6-12(8-14(15)17)11(2)19-3/h6-8,10-11,13,19H,4-5,9H2,1-3H3,(H2,18,21)
InChIKeyGVIFVEVMQUSHHT-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.82
Rot. Bonds4

About 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide

1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide (PubChem CID 62911163) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide
PubChem CID62911163
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide
SMILESCNC(C)c1ccc(N2CC(C(N)=O)CCC2C)c(Br)c1
InChIInChI=1S/C16H24BrN3O/c1-10-4-5-13(16(18)21)9-20(10)15-7-6-12(8-14(15)17)11(2)19-3/h6-8,10-11,13,19H,4-5,9H2,1-3H3,(H2,18,21)
InChIKeyGVIFVEVMQUSHHT-UHFFFAOYSA-N
XLogP2.82
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide (CID 62911163) is 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide is CNC(C)c1ccc(N2CC(C(N)=O)CCC2C)c(Br)c1.
What is the InChIKey of 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is GVIFVEVMQUSHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-10-4-5-13(16(18)21)9-20(10)15-7-6-12(8-14(15)17)11(2)19-3/h6-8,10-11,13,19H,4-5,9H2,1-3H3,(H2,18,21).
What are the key properties of 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide?
1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 354.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 62911163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).