N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide

C27H27ClN6O2 — CID 59690676

IUPACN-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)N1CCN(/C(=N/c2ccccc2C)NC#N)CC1c1ccccc1
InChIInChI=1S/C27H27ClN6O2/c1-19-8-6-7-11-22(19)31-26(30-18-29)33-14-15-34(24(17-33)20-9-4-3-5-10-20)27(35)32-23-16-21(28)12-13-25(23)36-2/h3-13,16,24H,14-15,17H2,1-2H3,(H,30,31)(H,32,35)
InChIKeyCPAMZFYXRPZRGG-UHFFFAOYSA-N
MW503.01 g/mol
LogP5.31
Rot. Bonds4

About N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide

N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide (PubChem CID 59690676) has the molecular formula C27H27ClN6O2 and a molecular weight of 503.01 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
PubChem CID59690676
Molecular FormulaC27H27ClN6O2
Molecular Weight503.01 g/mol
Exact Mass502.19
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)N1CCN(/C(=N/c2ccccc2C)NC#N)CC1c1ccccc1
InChIInChI=1S/C27H27ClN6O2/c1-19-8-6-7-11-22(19)31-26(30-18-29)33-14-15-34(24(17-33)20-9-4-3-5-10-20)27(35)32-23-16-21(28)12-13-25(23)36-2/h3-13,16,24H,14-15,17H2,1-2H3,(H,30,31)(H,32,35)
InChIKeyCPAMZFYXRPZRGG-UHFFFAOYSA-N
XLogP5.31
TPSA92.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.01
LogP ≤ 55.31
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-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide (CID 59690676) is N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide is COc1ccc(Cl)cc1NC(=O)N1CCN(/C(=N/c2ccccc2C)NC#N)CC1c1ccccc1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The InChIKey is CPAMZFYXRPZRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O2/c1-19-8-6-7-11-22(19)31-26(30-18-29)33-14-15-34(24(17-33)20-9-4-3-5-10-20)27(35)32-23-16-21(28)12-13-25(23)36-2/h3-13,16,24H,14-15,17H2,1-2H3,(H,30,31)(H,32,35).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide has a molecular weight of 503.01 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 59690676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).