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

C18H21BrN4O — CID 113108593

IUPAC4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)NCc3cccnc3)CC2)cc1Br
InChIInChI=1S/C18H21BrN4O/c1-14-4-5-16(11-17(14)19)22-7-9-23(10-8-22)18(24)21-13-15-3-2-6-20-12-15/h2-6,11-12H,7-10,13H2,1H3,(H,21,24)
InChIKeyOAHIMLXCBAHNTH-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.18
Rot. Bonds3

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

4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 113108593) 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-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
PubChem CID113108593
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)NCc3cccnc3)CC2)cc1Br
InChIInChI=1S/C18H21BrN4O/c1-14-4-5-16(11-17(14)19)22-7-9-23(10-8-22)18(24)21-13-15-3-2-6-20-12-15/h2-6,11-12H,7-10,13H2,1H3,(H,21,24)
InChIKeyOAHIMLXCBAHNTH-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-4-ylmethyl)piperazine-1-carboxamide
CID 113108746
4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108569
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108615
4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108620
4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359833
4-(2-chloro-4,6-dimethylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108589
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(pyridin-3-ylmethyl)propanamide
CID 108947620
4-(3-bromo-4-methylphenyl)-N-prop-2-enylpiperazine-1-carboxamide
CID 113103702
4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47125297
4-(2,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108600
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(pyridin-3-ylmethyl)butanamide
CID 71704556

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (CID 113108593) is 4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is Cc1ccc(N2CCN(C(=O)NCc3cccnc3)CC2)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is OAHIMLXCBAHNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O/c1-14-4-5-16(11-17(14)19)22-7-9-23(10-8-22)18(24)21-13-15-3-2-6-20-12-15/h2-6,11-12H,7-10,13H2,1H3,(H,21,24).
What are the key properties of 4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
4-(3-bromo-4-methylphenyl)-N-(pyridin-3-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-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 113108593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).