N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide

C23H27ClN6O — CID 59689677

IUPACN-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCc1ccc(/N=C(\NC#N)N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2C(C)C)cc1
InChIInChI=1S/C23H27ClN6O/c1-16(2)21-14-29(23(31)28-20-10-6-18(24)7-11-20)12-13-30(21)22(26-15-25)27-19-8-4-17(3)5-9-19/h4-11,16,21H,12-14H2,1-3H3,(H,26,27)(H,28,31)
InChIKeyFBQNWTKCRMJGBP-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.58
Rot. Bonds3

About N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide

N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 59689677) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID59689677
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC NameN-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
SMILESCc1ccc(/N=C(\NC#N)N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2C(C)C)cc1
InChIInChI=1S/C23H27ClN6O/c1-16(2)21-14-29(23(31)28-20-10-6-18(24)7-11-20)12-13-30(21)22(26-15-25)27-19-8-4-17(3)5-9-19/h4-11,16,21H,12-14H2,1-3H3,(H,26,27)(H,28,31)
InChIKeyFBQNWTKCRMJGBP-UHFFFAOYSA-N
XLogP4.58
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.58
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide (CID 59689677) is N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is Cc1ccc(/N=C(\NC#N)N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2C(C)C)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is FBQNWTKCRMJGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-16(2)21-14-29(23(31)28-20-10-6-18(24)7-11-20)12-13-30(21)22(26-15-25)27-19-8-4-17(3)5-9-19/h4-11,16,21H,12-14H2,1-3H3,(H,26,27)(H,28,31).
What are the key properties of N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 4.58, 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'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59689677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).