4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide

C27H28N6O2 — CID 59690616

IUPAC4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)c1
InChIInChI=1S/C27H28N6O2/c1-20-9-6-7-14-24(20)31-26(29-19-28)32-15-16-33(25(18-32)21-10-4-3-5-11-21)27(34)30-22-12-8-13-23(17-22)35-2/h3-14,17,25H,15-16,18H2,1-2H3,(H,29,31)(H,30,34)
InChIKeyLOQBYPOPRPEDNC-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.65
Rot. Bonds4

About 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide

4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide (PubChem CID 59690616) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide
PubChem CID59690616
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)c1
InChIInChI=1S/C27H28N6O2/c1-20-9-6-7-14-24(20)31-26(29-19-28)32-15-16-33(25(18-32)21-10-4-3-5-11-21)27(34)30-22-12-8-13-23(17-22)35-2/h3-14,17,25H,15-16,18H2,1-2H3,(H,29,31)(H,30,34)
InChIKeyLOQBYPOPRPEDNC-UHFFFAOYSA-N
XLogP4.65
TPSA92.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.65
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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Related Compounds

4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide
CID 59689990
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide
CID 59689588
N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690601
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-[3-(morpholine-4-carbonyl)phenyl]-2-phenylpiperazine-1-carboxamide
CID 59690198
benzyl N-[[3-[[4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carbonyl]amino]phenyl]methyl]carbamate
CID 59689684
N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690676
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide
CID 59689487
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59689429
4-[N-cyano-N'-(1,2,3,4-tetrahydroisoquinolin-5-yl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide
CID 59690660
N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 44567972
N-cyano-N'-(2-methylphenyl)-3-phenyl-4-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazine-1-carboximidamide
CID 59690004
N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690699

Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide (CID 59690616) is 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide is COc1cccc(NC(=O)N2CCN(/C(=N/c3ccccc3C)NC#N)CC2c2ccccc2)c1.
What is the InChIKey of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide?
The InChIKey is LOQBYPOPRPEDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-20-9-6-7-14-24(20)31-26(29-19-28)32-15-16-33(25(18-32)21-10-4-3-5-11-21)27(34)30-22-12-8-13-23(17-22)35-2/h3-14,17,25H,15-16,18H2,1-2H3,(H,29,31)(H,30,34).
What are the key properties of 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide?
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 59690616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).