4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

C17H19BrN4O — CID 113108620

IUPAC4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1cccnc1)N1CCN(c2ccccc2Br)CC1
InChIInChI=1S/C17H19BrN4O/c18-15-5-1-2-6-16(15)21-8-10-22(11-9-21)17(23)20-13-14-4-3-7-19-12-14/h1-7,12H,8-11,13H2,(H,20,23)
InChIKeyHXKGYWBOFUALEN-UHFFFAOYSA-N
MW375.27 g/mol
LogP2.88
Rot. Bonds3

About 4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 113108620) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is 4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
PubChem CID113108620
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC Name4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1cccnc1)N1CCN(c2ccccc2Br)CC1
InChIInChI=1S/C17H19BrN4O/c18-15-5-1-2-6-16(15)21-8-10-22(11-9-21)17(23)20-13-14-4-3-7-19-12-14/h1-7,12H,8-11,13H2,(H,20,23)
InChIKeyHXKGYWBOFUALEN-UHFFFAOYSA-N
XLogP2.88
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 52.88
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-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108569
4-(2,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108600
4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108615
4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47125297
4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 27516632
N-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 84528908
4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359833
4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359185
4-N-benzyl-1-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 86911861
4-(2-bromophenyl)-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104118

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (CID 113108620) is 4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is O=C(NCc1cccnc1)N1CCN(c2ccccc2Br)CC1.
What is the InChIKey of 4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is HXKGYWBOFUALEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O/c18-15-5-1-2-6-16(15)21-8-10-22(11-9-21)17(23)20-13-14-4-3-7-19-12-14/h1-7,12H,8-11,13H2,(H,20,23).
What are the key properties of 4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide has a molecular weight of 375.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 113108620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).