2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine

C21H33N3 — CID 101415445

IUPAC2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N(C)/C(=N/C2CCCCC2)NC2CCCCC2)cc1
InChIInChI=1S/C21H33N3/c1-17-13-15-20(16-14-17)24(2)21(22-18-9-5-3-6-10-18)23-19-11-7-4-8-12-19/h13-16,18-19H,3-12H2,1-2H3,(H,22,23)
InChIKeyCZDAJYYRKSYCKM-UHFFFAOYSA-N
MW327.52 g/mol
LogP5.04
Rot. Bonds3

About 2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine

2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine (PubChem CID 101415445) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is 2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine
PubChem CID101415445
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Name2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N(C)/C(=N/C2CCCCC2)NC2CCCCC2)cc1
InChIInChI=1S/C21H33N3/c1-17-13-15-20(16-14-17)24(2)21(22-18-9-5-3-6-10-18)23-19-11-7-4-8-12-19/h13-16,18-19H,3-12H2,1-2H3,(H,22,23)
InChIKeyCZDAJYYRKSYCKM-UHFFFAOYSA-N
XLogP5.04
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
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 2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine?
The IUPAC name of 2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine (CID 101415445) is 2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine is Cc1ccc(N(C)/C(=N/C2CCCCC2)NC2CCCCC2)cc1.
What is the InChIKey of 2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine?
The InChIKey is CZDAJYYRKSYCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3/c1-17-13-15-20(16-14-17)24(2)21(22-18-9-5-3-6-10-18)23-19-11-7-4-8-12-19/h13-16,18-19H,3-12H2,1-2H3,(H,22,23).
What are the key properties of 2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine?
2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine has a molecular weight of 327.52 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dicyclohexyl-1-methyl-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 101415445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).