N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide

C26H25BrN6O — CID 59690601

IUPACN-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Br)cc2)C(c2ccccc2)C1
InChIInChI=1S/C26H25BrN6O/c1-19-7-5-6-10-23(19)31-25(29-18-28)32-15-16-33(24(17-32)20-8-3-2-4-9-20)26(34)30-22-13-11-21(27)12-14-22/h2-14,24H,15-17H2,1H3,(H,29,31)(H,30,34)
InChIKeyRBEMRPSMZCFNRY-UHFFFAOYSA-N
MW517.43 g/mol
LogP5.41
Rot. Bonds3

About N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide

N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide (PubChem CID 59690601) has the molecular formula C26H25BrN6O and a molecular weight of 517.43 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
PubChem CID59690601
Molecular FormulaC26H25BrN6O
Molecular Weight517.43 g/mol
Exact Mass516.13
IUPAC NameN-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Br)cc2)C(c2ccccc2)C1
InChIInChI=1S/C26H25BrN6O/c1-19-7-5-6-10-23(19)31-25(29-18-28)32-15-16-33(24(17-32)20-8-3-2-4-9-20)26(34)30-22-13-11-21(27)12-14-22/h2-14,24H,15-17H2,1H3,(H,29,31)(H,30,34)
InChIKeyRBEMRPSMZCFNRY-UHFFFAOYSA-N
XLogP5.41
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide (CID 59690601) is N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide is Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Br)cc2)C(c2ccccc2)C1.
What is the InChIKey of N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The InChIKey is RBEMRPSMZCFNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN6O/c1-19-7-5-6-10-23(19)31-25(29-18-28)32-15-16-33(24(17-32)20-8-3-2-4-9-20)26(34)30-22-13-11-21(27)12-14-22/h2-14,24H,15-17H2,1H3,(H,29,31)(H,30,34).
What are the key properties of N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide has a molecular weight of 517.43 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 59690601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).