4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide

C21H22Br2N4O — CID 3818405

IUPAC4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)c1cc(Br)c(NC(=O)N2CCN(c3ccccc3C#N)CC2)c(Br)c1
InChIInChI=1S/C21H22Br2N4O/c1-14(2)16-11-17(22)20(18(23)12-16)25-21(28)27-9-7-26(8-10-27)19-6-4-3-5-15(19)13-24/h3-6,11-12,14H,7-10H2,1-2H3,(H,25,28)
InChIKeyNMXABVDVCZAFSE-UHFFFAOYSA-N
MW506.24 g/mol
LogP5.56
Rot. Bonds3

About 4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide

4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 3818405) has the molecular formula C21H22Br2N4O and a molecular weight of 506.24 g/mol. Its IUPAC name is 4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide
PubChem CID3818405
Molecular FormulaC21H22Br2N4O
Molecular Weight506.24 g/mol
Exact Mass504.02
IUPAC Name4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)c1cc(Br)c(NC(=O)N2CCN(c3ccccc3C#N)CC2)c(Br)c1
InChIInChI=1S/C21H22Br2N4O/c1-14(2)16-11-17(22)20(18(23)12-16)25-21(28)27-9-7-26(8-10-27)19-6-4-3-5-15(19)13-24/h3-6,11-12,14H,7-10H2,1-2H3,(H,25,28)
InChIKeyNMXABVDVCZAFSE-UHFFFAOYSA-N
XLogP5.56
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.24
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyanophenyl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide
CID 23821172
4-(2-cyanophenyl)-N-(2,4-dibromophenyl)piperazine-1-carboxamide
CID 3815113
N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 4986012
N-(2,6-dibromo-4-propan-2-ylphenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 3870864
4-(2-cyanophenyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 113112174
4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 3821127
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-cyanophenyl)piperazine-1-carboxamide
CID 3799231
4-(2-cyanophenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3758236
4-(2-cyanophenyl)-N-[2-fluoro-6-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 74229078
4-(2-cyanophenyl)-N-cyclopropylpiperazine-1-carboxamide
CID 113080857
N-(2-cyanophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111543

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 3818405) is 4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide is CC(C)c1cc(Br)c(NC(=O)N2CCN(c3ccccc3C#N)CC2)c(Br)c1.
What is the InChIKey of 4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide?
The InChIKey is NMXABVDVCZAFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2N4O/c1-14(2)16-11-17(22)20(18(23)12-16)25-21(28)27-9-7-26(8-10-27)19-6-4-3-5-15(19)13-24/h3-6,11-12,14H,7-10H2,1-2H3,(H,25,28).
What are the key properties of 4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide?
4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 506.24 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)-N-(2,6-dibromo-4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3818405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).