1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide

C13H15BrN4O — CID 82810558

IUPAC1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)C1CNCCN1c1ccc(C#N)cc1Br
InChIInChI=1S/C13H15BrN4O/c1-16-13(19)12-8-17-4-5-18(12)11-3-2-9(7-15)6-10(11)14/h2-3,6,12,17H,4-5,8H2,1H3,(H,16,19)
InChIKeyJUSUFHAWGNKYJJ-UHFFFAOYSA-N
MW323.19 g/mol
LogP0.84
Rot. Bonds2

About 1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide

1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide (PubChem CID 82810558) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide
PubChem CID82810558
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)C1CNCCN1c1ccc(C#N)cc1Br
InChIInChI=1S/C13H15BrN4O/c1-16-13(19)12-8-17-4-5-18(12)11-3-2-9(7-15)6-10(11)14/h2-3,6,12,17H,4-5,8H2,1H3,(H,16,19)
InChIKeyJUSUFHAWGNKYJJ-UHFFFAOYSA-N
XLogP0.84
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
CID 82797077
1-(2-bromo-4-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 82797388
1-(4-cyano-6-methyl-2-pyridinyl)-N-methylpiperazine-2-carboxamide
CID 114770105
4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide
CID 83098057
1-(2-iodo-4-nitrophenyl)-N-methylpiperazine-2-carboxamide
CID 66095147
1-(3-bromo-5-chloro-2-pyridinyl)-N-methylpiperazine-2-carboxamide
CID 114836327
1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide
CID 116739541
3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile
CID 82808747
3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
CID 82810078
1-(3,5-dibromobenzoyl)-N-methylpiperazine-2-carboxamide
CID 107973359
1-(3-bromo-4-chlorobenzoyl)-N-methylpiperazine-2-carboxamide
CID 107990506
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-bromobenzonitrile
CID 82809751

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide?
The IUPAC name of 1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide (CID 82810558) is 1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for 1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide?
The canonical SMILES for 1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide is CNC(=O)C1CNCCN1c1ccc(C#N)cc1Br.
What is the InChIKey of 1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide?
The InChIKey is JUSUFHAWGNKYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-16-13(19)12-8-17-4-5-18(12)11-3-2-9(7-15)6-10(11)14/h2-3,6,12,17H,4-5,8H2,1H3,(H,16,19).
What are the key properties of 1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide?
1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide has a molecular weight of 323.19 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 82810558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).