N-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide

C21H24BrN3O2 — CID 154848643

IUPACN-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C21H24BrN3O2/c1-16-8-9-18(14-19(16)22)20(26)24-10-12-25(13-11-24)21(27)23(2)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3
InChIKeyTUGLAMOESIKVCV-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.77
Rot. Bonds3

About N-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide

N-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide (PubChem CID 154848643) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is N-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide
PubChem CID154848643
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC NameN-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C21H24BrN3O2/c1-16-8-9-18(14-19(16)22)20(26)24-10-12-25(13-11-24)21(27)23(2)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3
InChIKeyTUGLAMOESIKVCV-UHFFFAOYSA-N
XLogP3.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
N-benzyl-N-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 108988839
1-[4-(3-bromo-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 79466924
N-benzyl-3-bromo-4-methyl-N-propan-2-ylbenzamide
CID 81457215
N-benzyl-N-methyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046086
(3-bromo-4-methylphenyl)-piperazin-1-ylmethanone
CID 81469486
2-[1-(3-bromo-4-methylbenzoyl)piperidin-4-yl]acetic acid
CID 81360577
(3-bromo-4-methylphenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79458140
6-azaspiro[2.5]octan-6-yl-(3-bromo-4-methylphenyl)methanone
CID 167530654
4-[(2R)-2-aminopropanoyl]-N-benzyl-N-methylpiperazine-1-carboxamide;hydrochloride
CID 119296596
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
(3-bromo-4-methylphenyl)-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone
CID 166355375

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide (CID 154848643) is N-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide is Cc1ccc(C(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2)cc1Br.
What is the InChIKey of N-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide?
The InChIKey is TUGLAMOESIKVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-16-8-9-18(14-19(16)22)20(26)24-10-12-25(13-11-24)21(27)23(2)15-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of N-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide?
N-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide has a molecular weight of 430.35 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3-bromo-4-methylbenzoyl)-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 154848643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).