4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide

C17H26BrN3O — CID 113110767

IUPAC4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
SMILESCc1cc(Br)ccc1N1CCN(C(=O)NCCC(C)C)CC1
InChIInChI=1S/C17H26BrN3O/c1-13(2)6-7-19-17(22)21-10-8-20(9-11-21)16-5-4-15(18)12-14(16)3/h4-5,12-13H,6-11H2,1-3H3,(H,19,22)
InChIKeyHIMRMXNVWRIRDR-UHFFFAOYSA-N
MW368.32 g/mol
LogP3.64
Rot. Bonds4

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

4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide (PubChem CID 113110767) has the molecular formula C17H26BrN3O and a molecular weight of 368.32 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
PubChem CID113110767
Molecular FormulaC17H26BrN3O
Molecular Weight368.32 g/mol
Exact Mass367.13
IUPAC Name4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
SMILESCc1cc(Br)ccc1N1CCN(C(=O)NCCC(C)C)CC1
InChIInChI=1S/C17H26BrN3O/c1-13(2)6-7-19-17(22)21-10-8-20(9-11-21)16-5-4-15(18)12-14(16)3/h4-5,12-13H,6-11H2,1-3H3,(H,19,22)
InChIKeyHIMRMXNVWRIRDR-UHFFFAOYSA-N
XLogP3.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,5-dimethylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113110710
4-(4-bromo-2-methylphenyl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105383
N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113110708
N-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113110756
4-(2-ethyl-6-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113110716
4-(5-chloro-2-methoxyphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113110731
4-(2,4-dimethylphenyl)-N-ethylpiperazine-1-carboxamide
CID 3746757
4-(2,5-dimethylphenyl)-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104070
4-[4-(diethylamino)-2-methylphenyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104139
4-(3-methoxyphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 86912572
4-[4-(diethylamino)-2-methylphenyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105145
formic acid;N-(4-hydroxy-3-methylbutyl)-4-(2-methylphenyl)-1,4-diazepane-1-carboxamide
CID 154908638

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide (CID 113110767) is 4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide is Cc1cc(Br)ccc1N1CCN(C(=O)NCCC(C)C)CC1.
What is the InChIKey of 4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide?
The InChIKey is HIMRMXNVWRIRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O/c1-13(2)6-7-19-17(22)21-10-8-20(9-11-21)16-5-4-15(18)12-14(16)3/h4-5,12-13H,6-11H2,1-3H3,(H,19,22).
What are the key properties of 4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide?
4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide has a molecular weight of 368.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide is sourced from PubChem (CID 113110767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).