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

C25H31ClN6O — CID 59690080

IUPACN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-pentylpiperazine-1-carboxamide
SMILESCCCCCC1CN(/C(=N/c2ccccc2C)NC#N)CCN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN6O/c1-3-4-5-9-22-17-31(24(28-18-27)30-23-10-7-6-8-19(23)2)15-16-32(22)25(33)29-21-13-11-20(26)12-14-21/h6-8,10-14,22H,3-5,9,15-17H2,1-2H3,(H,28,30)(H,29,33)
InChIKeyIIYVPLXIOIOYEF-UHFFFAOYSA-N
MW467.02 g/mol
LogP5.51
Rot. Bonds6

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

N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-pentylpiperazine-1-carboxamide (PubChem CID 59690080) has the molecular formula C25H31ClN6O and a molecular weight of 467.02 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-pentylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-pentylpiperazine-1-carboxamide
PubChem CID59690080
Molecular FormulaC25H31ClN6O
Molecular Weight467.02 g/mol
Exact Mass466.22
IUPAC NameN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-pentylpiperazine-1-carboxamide
SMILESCCCCCC1CN(/C(=N/c2ccccc2C)NC#N)CCN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN6O/c1-3-4-5-9-22-17-31(24(28-18-27)30-23-10-7-6-8-19(23)2)15-16-32(22)25(33)29-21-13-11-20(26)12-14-21/h6-8,10-14,22H,3-5,9,15-17H2,1-2H3,(H,28,30)(H,29,33)
InChIKeyIIYVPLXIOIOYEF-UHFFFAOYSA-N
XLogP5.51
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.02
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-pentylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-pentylpiperazine-1-carboxamide (CID 59690080) is N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-pentylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-pentylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-pentylpiperazine-1-carboxamide is CCCCCC1CN(/C(=N/c2ccccc2C)NC#N)CCN1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-pentylpiperazine-1-carboxamide?
The InChIKey is IIYVPLXIOIOYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O/c1-3-4-5-9-22-17-31(24(28-18-27)30-23-10-7-6-8-19(23)2)15-16-32(22)25(33)29-21-13-11-20(26)12-14-21/h6-8,10-14,22H,3-5,9,15-17H2,1-2H3,(H,28,30)(H,29,33).
What are the key properties of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-pentylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-pentylpiperazine-1-carboxamide has a molecular weight of 467.02 g/mol, XLogP of 5.51, 6 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-pentylpiperazine-1-carboxamide is sourced from PubChem (CID 59690080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).