1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

C18H29N3OS — CID 111629484

IUPAC1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC1(c2ccccc2OC)CC1
InChIInChI=1S/C18H29N3OS/c1-19-17(20-12-6-7-13-23-3)21-14-18(10-11-18)15-8-4-5-9-16(15)22-2/h4-5,8-9H,6-7,10-14H2,1-3H3,(H2,19,20,21)
InChIKeyTWOJLTDJRXNNPR-UHFFFAOYSA-N
MW335.52 g/mol
LogP3.04
Rot. Bonds9

About 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111629484) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111629484
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC1(c2ccccc2OC)CC1
InChIInChI=1S/C18H29N3OS/c1-19-17(20-12-6-7-13-23-3)21-14-18(10-11-18)15-8-4-5-9-16(15)22-2/h4-5,8-9H,6-7,10-14H2,1-3H3,(H2,19,20,21)
InChIKeyTWOJLTDJRXNNPR-UHFFFAOYSA-N
XLogP3.04
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471275
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401869
1-(3-ethoxypropyl)-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methylguanidine
CID 111223283
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627811
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360253
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111796334
1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 109407728
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905894
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949244
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111796208
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642947
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111532125

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 111629484) is 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCC1(c2ccccc2OC)CC1.
What is the InChIKey of 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is TWOJLTDJRXNNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-19-17(20-12-6-7-13-23-3)21-14-18(10-11-18)15-8-4-5-9-16(15)22-2/h4-5,8-9H,6-7,10-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 335.52 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111629484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).