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

C26H25ClN6O — CID 23649368

IUPACN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C26H25ClN6O/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)
InChIKeySCWHRLVRDTZVDK-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.30
Rot. Bonds3

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

N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide (PubChem CID 23649368) has the molecular formula C26H25ClN6O and a molecular weight of 472.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
PubChem CID23649368
Molecular FormulaC26H25ClN6O
Molecular Weight472.98 g/mol
Exact Mass472.18
IUPAC NameN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C26H25ClN6O/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)
InChIKeySCWHRLVRDTZVDK-UHFFFAOYSA-N
XLogP5.30
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.30
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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Related Compounds

1-(4-Chloro-phenyl)-3-{1-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl}-urea
CID 10392653
ST51035134
CID 3436734
3-(4-Chloro-2-methylphenyl)-1,1-dibenzylurea
CID 4295485
N-(4-chlorophenyl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 44555473
3-{2-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]ethyl}-1-(4-chlorophenyl)urea
CID 15989688
4-[(4-chlorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 6465286
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-dimethylamino-phenyl)-ethyl]-3-(3,5-dichloro-phenyl)-urea
CID 44401176
4-(2-(4-chlorophenyl)acetyl)-N'-cyano-3-phenyl-N-o-tolylpiperazine-1-carboximidamide
CID 44454976
N-(4-chlorophenyl)-4-[N''-cyano-N-(2-methylphenyl)carbamimidoyl]-3-(propan-2-yl)piperazine-1-carboxamide
CID 44567880
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-propan-2-ylpiperazine-1-carboxamide
CID 44567881
N-(4-chlorophenyl)-4-(N''-cyano-N-{2-[(dimethylamino)methyl]phenyl}carbamimidoyl)-2-phenylpiperazine-1-carboxamide
CID 44567972
N-(4-chlorophenyl)-4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 44568011

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide (CID 23649368) is N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide is Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1.
What is the InChIKey of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The InChIKey is SCWHRLVRDTZVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O/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-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide has a molecular weight of 472.98 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 23649368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).