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

C20H34N4OS — CID 111529143

IUPAC2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N(C)C)NC1CCC(SC)C1
InChIInChI=1S/C20H34N4OS/c1-6-21-20(23-16-9-12-18(13-16)26-5)22-14-19(24(2)3)15-7-10-17(25-4)11-8-15/h7-8,10-11,16,18-19H,6,9,12-14H2,1-5H3,(H2,21,22,23)
InChIKeyPYACHMNOYHJTKB-UHFFFAOYSA-N
MW378.59 g/mol
LogP3.14
Rot. Bonds8

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

2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111529143) has the molecular formula C20H34N4OS and a molecular weight of 378.59 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111529143
Molecular FormulaC20H34N4OS
Molecular Weight378.59 g/mol
Exact Mass378.25
IUPAC Name2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N(C)C)NC1CCC(SC)C1
InChIInChI=1S/C20H34N4OS/c1-6-21-20(23-16-9-12-18(13-16)26-5)22-14-19(24(2)3)15-7-10-17(25-4)11-8-15/h7-8,10-11,16,18-19H,6,9,12-14H2,1-5H3,(H2,21,22,23)
InChIKeyPYACHMNOYHJTKB-UHFFFAOYSA-N
XLogP3.14
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530268
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316960
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962838
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111982470
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111982459
2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111528222
1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine
CID 110986692
1-cyclopropyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110989416
1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529897
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529006
1-cyclopentyl-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 110991683

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111529143) is 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine is CCN/C(=N\CC(c1ccc(OC)cc1)N(C)C)NC1CCC(SC)C1.
What is the InChIKey of 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is PYACHMNOYHJTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS/c1-6-21-20(23-16-9-12-18(13-16)26-5)22-14-19(24(2)3)15-7-10-17(25-4)11-8-15/h7-8,10-11,16,18-19H,6,9,12-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine?
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 378.59 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111529143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).