2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine

C20H24ClN3 — CID 3773682

IUPAC2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine
SMILESClc1ccc(C/N=C(\Nc2ccccc2)NC2CCCCC2)cc1
InChIInChI=1S/C20H24ClN3/c21-17-13-11-16(12-14-17)15-22-20(23-18-7-3-1-4-8-18)24-19-9-5-2-6-10-19/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15H2,(H2,22,23,24)
InChIKeyJCTOPHRZYRAFTP-UHFFFAOYSA-N
MW341.89 g/mol
LogP5.23
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine

2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine (PubChem CID 3773682) has the molecular formula C20H24ClN3 and a molecular weight of 341.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine
PubChem CID3773682
Molecular FormulaC20H24ClN3
Molecular Weight341.89 g/mol
Exact Mass341.17
IUPAC Name2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine
SMILESClc1ccc(C/N=C(\Nc2ccccc2)NC2CCCCC2)cc1
InChIInChI=1S/C20H24ClN3/c21-17-13-11-16(12-14-17)15-22-20(23-18-7-3-1-4-8-18)24-19-9-5-2-6-10-19/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15H2,(H2,22,23,24)
InChIKeyJCTOPHRZYRAFTP-UHFFFAOYSA-N
XLogP5.23
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.89
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine (CID 3773682) is 2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine is Clc1ccc(C/N=C(\Nc2ccccc2)NC2CCCCC2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine?
The InChIKey is JCTOPHRZYRAFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3/c21-17-13-11-16(12-14-17)15-22-20(23-18-7-3-1-4-8-18)24-19-9-5-2-6-10-19/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15H2,(H2,22,23,24).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine?
2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine has a molecular weight of 341.89 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-cyclohexyl-3-phenylguanidine is sourced from PubChem (CID 3773682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).