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

C21H27N3 — CID 3710493

IUPAC1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine
SMILESCc1ccc(C/N=C(\Nc2ccccc2)NC2CCCCC2)cc1
InChIInChI=1S/C21H27N3/c1-17-12-14-18(15-13-17)16-22-21(23-19-8-4-2-5-9-19)24-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16H2,1H3,(H2,22,23,24)
InChIKeyWPAHFWSYRLCFQZ-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.89
Rot. Bonds4

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

1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine (PubChem CID 3710493) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine
PubChem CID3710493
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine
SMILESCc1ccc(C/N=C(\Nc2ccccc2)NC2CCCCC2)cc1
InChIInChI=1S/C21H27N3/c1-17-12-14-18(15-13-17)16-22-21(23-19-8-4-2-5-9-19)24-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16H2,1H3,(H2,22,23,24)
InChIKeyWPAHFWSYRLCFQZ-UHFFFAOYSA-N
XLogP4.89
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.89
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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Related Compounds

1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide
CID 111066149
2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111086792
1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 109467712
2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide
CID 111058335
2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111065363
2-(3-amino-2,2-dimethylpropyl)-1-cyclopentyl-3-phenylguanidine
CID 134111402
1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111077332
N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111062524
2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111804079
1-[(4-methylmorpholin-2-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111091312
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111190744

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The IUPAC name of 1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine (CID 3710493) is 1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine.
What is the SMILES notation for 1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The canonical SMILES for 1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine is Cc1ccc(C/N=C(\Nc2ccccc2)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
The InChIKey is WPAHFWSYRLCFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c1-17-12-14-18(15-13-17)16-22-21(23-19-8-4-2-5-9-19)24-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16H2,1H3,(H2,22,23,24).
What are the key properties of 1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine?
1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine has a molecular weight of 321.47 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine is sourced from PubChem (CID 3710493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).