4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide

C18H21BrN4O — CID 113108746

IUPAC4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)NCc3ccncc3)CC2)cc1Br
InChIInChI=1S/C18H21BrN4O/c1-14-2-3-16(12-17(14)19)22-8-10-23(11-9-22)18(24)21-13-15-4-6-20-7-5-15/h2-7,12H,8-11,13H2,1H3,(H,21,24)
InChIKeyRRPZOABJGYCEJR-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.18
Rot. Bonds3

About 4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide

4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide (PubChem CID 113108746) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is 4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
PubChem CID113108746
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)NCc3ccncc3)CC2)cc1Br
InChIInChI=1S/C18H21BrN4O/c1-14-2-3-16(12-17(14)19)22-8-10-23(11-9-22)18(24)21-13-15-4-6-20-7-5-15/h2-7,12H,8-11,13H2,1H3,(H,21,24)
InChIKeyRRPZOABJGYCEJR-UHFFFAOYSA-N
XLogP3.18
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108593
4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide
CID 113103702
methyl 4-[4-(pyridin-4-ylmethylcarbamoyl)piperazin-1-yl]benzoate
CID 113108763
4-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108721
4-(3-cyanophenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108801
4-acetyl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 110706314
N-[(4-morpholin-4-ylphenyl)methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86831395
N-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 38202199
N'-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)oxamide
CID 108985107
N-(pyridin-4-ylmethyl)azepane-1-carboxamide
CID 110706356
2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone
CID 82124959
4-(4-chlorophenyl)-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]piperazine-1-carboxamide
CID 56762086

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide (CID 113108746) is 4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide is Cc1ccc(N2CCN(C(=O)NCc3ccncc3)CC2)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
The InChIKey is RRPZOABJGYCEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O/c1-14-2-3-16(12-17(14)19)22-8-10-23(11-9-22)18(24)21-13-15-4-6-20-7-5-15/h2-7,12H,8-11,13H2,1H3,(H,21,24).
What are the key properties of 4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide?
4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide has a molecular weight of 389.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 113108746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).