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

C20H31N3OS — CID 111529083

IUPAC1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC1(c2ccccc2OC)CC1)NC1CCC(SC)C1
InChIInChI=1S/C20H31N3OS/c1-4-21-19(23-15-9-10-16(13-15)25-3)22-14-20(11-12-20)17-7-5-6-8-18(17)24-2/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23)
InChIKeyPZERUNUDADIFSJ-UHFFFAOYSA-N
MW361.56 g/mol
LogP3.57
Rot. Bonds7

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

1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111529083) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111529083
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC1(c2ccccc2OC)CC1)NC1CCC(SC)C1
InChIInChI=1S/C20H31N3OS/c1-4-21-19(23-15-9-10-16(13-15)25-3)22-14-20(11-12-20)17-7-5-6-8-18(17)24-2/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23)
InChIKeyPZERUNUDADIFSJ-UHFFFAOYSA-N
XLogP3.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.57
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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111143673
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111868399
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-3-prop-2-ynylguanidine
CID 111849179
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
CID 111143201
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529873
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528549
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529067
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111529862
2-[2-(2-ethoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530869
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine
CID 110939240
methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111530379

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111529083) is 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is CCN/C(=N\CC1(c2ccccc2OC)CC1)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is PZERUNUDADIFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-4-21-19(23-15-9-10-16(13-15)25-3)22-14-20(11-12-20)17-7-5-6-8-18(17)24-2/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 361.56 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111529083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).