N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide

C13H18BrN3O — CID 11507872

IUPACN-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide
SMILESCc1c(Br)cccc1NC(=O)N1CCN(C)CC1
InChIInChI=1S/C13H18BrN3O/c1-10-11(14)4-3-5-12(10)15-13(18)17-8-6-16(2)7-9-17/h3-5H,6-9H2,1-2H3,(H,15,18)
InChIKeyUFKNQIORZITRPT-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.54
Rot. Bonds1

About N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide

N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide (PubChem CID 11507872) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide
PubChem CID11507872
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC NameN-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide
SMILESCc1c(Br)cccc1NC(=O)N1CCN(C)CC1
InChIInChI=1S/C13H18BrN3O/c1-10-11(14)4-3-5-12(10)15-13(18)17-8-6-16(2)7-9-17/h3-5H,6-9H2,1-2H3,(H,15,18)
InChIKeyUFKNQIORZITRPT-UHFFFAOYSA-N
XLogP2.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-acetyl-N-(2-bromophenyl)piperazine-1-carboxamide
CID 47191929
N-(2-hydroxyphenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68992823
N-(3-hydroxy-2-methylphenyl)piperidine-1-carboxamide
CID 79155888
N-(4-bromo-3-chloro-2-fluorophenyl)-4-methylpiperazine-1-carboxamide
CID 163286324
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193391
3-[(4-methylpiperazine-1-carbonyl)amino]pyridine-2-carboxylic acid
CID 113447866
5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 62074359
4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide
CID 22985671
1-[(3-bromo-2-methylphenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107627474
N-(2,6-dichlorophenyl)-4-methylpiperazine-1-carboxamide
CID 108988464
3-[(3,4-dimethylpiperazine-1-carbonyl)amino]-2-methylbenzoic acid
CID 63604057
N-(3-bromo-2-methylphenyl)-2-hydroxyacetamide
CID 123237382

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide (CID 11507872) is N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide is Cc1c(Br)cccc1NC(=O)N1CCN(C)CC1.
What is the InChIKey of N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide?
The InChIKey is UFKNQIORZITRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-10-11(14)4-3-5-12(10)15-13(18)17-8-6-16(2)7-9-17/h3-5H,6-9H2,1-2H3,(H,15,18).
What are the key properties of N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide?
N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide has a molecular weight of 312.21 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylphenyl)-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 11507872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).