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

C28H28N6O2 — CID 59689740

IUPACN-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)cc1
InChIInChI=1S/C28H28N6O2/c1-20-8-6-7-11-25(20)32-27(30-19-29)33-16-17-34(26(18-33)23-9-4-3-5-10-23)28(36)31-24-14-12-22(13-15-24)21(2)35/h3-15,26H,16-18H2,1-2H3,(H,30,32)(H,31,36)
InChIKeyVFXSNMAQZJWFPI-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.85
Rot. Bonds4

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

N-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide (PubChem CID 59689740) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
PubChem CID59689740
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC NameN-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)cc1
InChIInChI=1S/C28H28N6O2/c1-20-8-6-7-11-25(20)32-27(30-19-29)33-16-17-34(26(18-33)23-9-4-3-5-10-23)28(36)31-24-14-12-22(13-15-24)21(2)35/h3-15,26H,16-18H2,1-2H3,(H,30,32)(H,31,36)
InChIKeyVFXSNMAQZJWFPI-UHFFFAOYSA-N
XLogP4.85
TPSA100.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide (CID 59689740) is N-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The InChIKey is VFXSNMAQZJWFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-20-8-6-7-11-25(20)32-27(30-19-29)33-16-17-34(26(18-33)23-9-4-3-5-10-23)28(36)31-24-14-12-22(13-15-24)21(2)35/h3-15,26H,16-18H2,1-2H3,(H,30,32)(H,31,36).
What are the key properties of N-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
N-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 59689740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).