N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide

C15H22BrN3O2 — CID 11717373

IUPACN-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCN(C)CC2)cc1Br
InChIInChI=1S/C15H22BrN3O2/c1-18-7-9-19(10-8-18)15(20)17-6-5-12-3-4-14(21-2)13(16)11-12/h3-4,11H,5-10H2,1-2H3,(H,17,20)
InChIKeyNQYIJRRLHRUHHU-UHFFFAOYSA-N
MW356.26 g/mol
LogP1.96
Rot. Bonds4

About N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide

N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide (PubChem CID 11717373) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide
PubChem CID11717373
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCN(C)CC2)cc1Br
InChIInChI=1S/C15H22BrN3O2/c1-18-7-9-19(10-8-18)15(20)17-6-5-12-3-4-14(21-2)13(16)11-12/h3-4,11H,5-10H2,1-2H3,(H,17,20)
InChIKeyNQYIJRRLHRUHHU-UHFFFAOYSA-N
XLogP1.96
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-bromophenyl)ethyl]-4-methylpiperazine-1-carboxamide
CID 108902313
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113103978
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methylpiperazin-1-yl)oxamide
CID 108506327
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 115178909
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 113107031
4-(3,5-dichlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide
CID 38884997
4-(2-aminoethyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 108891587
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-butylurea
CID 3781568
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-cyanoacetamide
CID 115173251
3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 115155049
3-bromo-4-methoxy-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 110605845
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108891805

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide (CID 11717373) is N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide is COc1ccc(CCNC(=O)N2CCN(C)CC2)cc1Br.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide?
The InChIKey is NQYIJRRLHRUHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-18-7-9-19(10-8-18)15(20)17-6-5-12-3-4-14(21-2)13(16)11-12/h3-4,11H,5-10H2,1-2H3,(H,17,20).
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide?
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 356.26 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 11717373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).