2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

C18H30N4OS — CID 111611386

IUPAC2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OCC2CC2)nc1)NCC(C)(C)SC
InChIInChI=1S/C18H30N4OS/c1-5-19-17(22-13-18(2,3)24-4)21-11-15-8-9-16(20-10-15)23-12-14-6-7-14/h8-10,14H,5-7,11-13H2,1-4H3,(H2,19,21,22)
InChIKeyCJTUKEZUEVCGLA-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.07
Rot. Bonds9

About 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (PubChem CID 111611386) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
PubChem CID111611386
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OCC2CC2)nc1)NCC(C)(C)SC
InChIInChI=1S/C18H30N4OS/c1-5-19-17(22-13-18(2,3)24-4)21-11-15-8-9-16(20-10-15)23-12-14-6-7-14/h8-10,14H,5-7,11-13H2,1-4H3,(H2,19,21,22)
InChIKeyCJTUKEZUEVCGLA-UHFFFAOYSA-N
XLogP3.07
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.07
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-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine
CID 110917760
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111868456
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110917759
1-tert-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110965092
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471720
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
CID 111232155
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181554
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005135
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192781
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
CID 111214113
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689158
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493549

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The IUPAC name of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (CID 111611386) is 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is CCN/C(=N\Cc1ccc(OCC2CC2)nc1)NCC(C)(C)SC.
What is the InChIKey of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The InChIKey is CJTUKEZUEVCGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-5-19-17(22-13-18(2,3)24-4)21-11-15-8-9-16(20-10-15)23-12-14-6-7-14/h8-10,14H,5-7,11-13H2,1-4H3,(H2,19,21,22).
What are the key properties of 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine has a molecular weight of 350.53 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111611386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).