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

C17H27N3OS — CID 111530261

IUPAC1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NC1CCC(SC)C1
InChIInChI=1S/C17H27N3OS/c1-4-18-17(20-14-7-10-16(11-14)22-3)19-12-13-5-8-15(21-2)9-6-13/h5-6,8-9,14,16H,4,7,10-12H2,1-3H3,(H2,18,19,20)
InChIKeyRITCMOZKPFVEEC-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.03
Rot. Bonds6

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

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111530261) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111530261
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NC1CCC(SC)C1
InChIInChI=1S/C17H27N3OS/c1-4-18-17(20-14-7-10-16(11-14)22-3)19-12-13-5-8-15(21-2)9-6-13/h5-6,8-9,14,16H,4,7,10-12H2,1-3H3,(H2,18,19,20)
InChIKeyRITCMOZKPFVEEC-UHFFFAOYSA-N
XLogP3.03
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.03
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-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529668
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111528222
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528549
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530302
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529006
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111529633
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529143
methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111530379
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529456
1-ethyl-2-[(3-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530651
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111530261) is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is CCN/C(=N\Cc1ccc(OC)cc1)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is RITCMOZKPFVEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-4-18-17(20-14-7-10-16(11-14)22-3)19-12-13-5-8-15(21-2)9-6-13/h5-6,8-9,14,16H,4,7,10-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 321.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111530261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).