1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine

C20H34N4O — CID 111255833

IUPAC1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
SMILESC/N=C(\NCC(c1ccc(OC)cc1)N(C)C)NC1CCC(C)CC1
InChIInChI=1S/C20H34N4O/c1-15-6-10-17(11-7-15)23-20(21-2)22-14-19(24(3)4)16-8-12-18(25-5)13-9-16/h8-9,12-13,15,17,19H,6-7,10-11,14H2,1-5H3,(H2,21,22,23)
InChIKeyQILCOSYNHAIQIC-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.04
Rot. Bonds6

About 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine (PubChem CID 111255833) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
PubChem CID111255833
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
SMILESC/N=C(\NCC(c1ccc(OC)cc1)N(C)C)NC1CCC(C)CC1
InChIInChI=1S/C20H34N4O/c1-15-6-10-17(11-7-15)23-20(21-2)22-14-19(24(3)4)16-8-12-18(25-5)13-9-16/h8-9,12-13,15,17,19H,6-7,10-11,14H2,1-5H3,(H2,21,22,23)
InChIKeyQILCOSYNHAIQIC-UHFFFAOYSA-N
XLogP3.04
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142103
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-cyclopropyl-2-methylguanidine
CID 111549385
1-cyclopropyl-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]urea
CID 112501881
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388038
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256292
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179722
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256531
1-cyclopentyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 110991267
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001942
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710090
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018871
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316482

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine (CID 111255833) is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine is C/N=C(\NCC(c1ccc(OC)cc1)N(C)C)NC1CCC(C)CC1.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The InChIKey is QILCOSYNHAIQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-15-6-10-17(11-7-15)23-20(21-2)22-14-19(24(3)4)16-8-12-18(25-5)13-9-16/h8-9,12-13,15,17,19H,6-7,10-11,14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine has a molecular weight of 346.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine is sourced from PubChem (CID 111255833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).