N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide

C15H22BrN3O — CID 113103375

IUPACN-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(C)C)CC2)c(Br)c1
InChIInChI=1S/C15H22BrN3O/c1-11(2)18-6-8-19(9-7-18)15(20)17-14-5-4-12(3)10-13(14)16/h4-5,10-11H,6-9H2,1-3H3,(H,17,20)
InChIKeyRRSNVXDQFXIKOF-UHFFFAOYSA-N
MW340.27 g/mol
LogP3.32
Rot. Bonds2

About N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide

N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide (PubChem CID 113103375) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
PubChem CID113103375
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC NameN-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(C)C)CC2)c(Br)c1
InChIInChI=1S/C15H22BrN3O/c1-11(2)18-6-8-19(9-7-18)15(20)17-14-5-4-12(3)10-13(14)16/h4-5,10-11H,6-9H2,1-3H3,(H,17,20)
InChIKeyRRSNVXDQFXIKOF-UHFFFAOYSA-N
XLogP3.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-chloro-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17148611
N-(2-methoxy-5-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17185489
2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61182202
N-(2-bromo-4-methylphenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 47335620
N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 46631156
(2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30739088
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665
N-(2-bromo-4-methylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide
CID 42927390
N-(2-methoxyphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17185460
1-(4-acetylpiperazin-1-yl)-2-(2-bromo-4-methylanilino)ethanone
CID 33163268
N-(2,5-dimethoxyphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17185486
N-(2-chloro-4-methylphenyl)-4-(1-hydroxybutan-2-yl)piperazine-1-carboxamide
CID 111754219

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide (CID 113103375) is N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(C(C)C)CC2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is RRSNVXDQFXIKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-11(2)18-6-8-19(9-7-18)15(20)17-14-5-4-12(3)10-13(14)16/h4-5,10-11H,6-9H2,1-3H3,(H,17,20).
What are the key properties of N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide?
N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 340.27 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-4-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 113103375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).