1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine

C18H27N3O — CID 110989153

IUPAC1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NC1CC1
InChIInChI=1S/C18H27N3O/c1-2-19-17(21-16-8-9-16)20-14-18(10-12-22-13-11-18)15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H2,19,20,21)
InChIKeyUFLIXWVYEHNYJN-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.45
Rot. Bonds5

About 1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine

1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine (PubChem CID 110989153) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
PubChem CID110989153
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NC1CC1
InChIInChI=1S/C18H27N3O/c1-2-19-17(21-16-8-9-16)20-14-18(10-12-22-13-11-18)15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H2,19,20,21)
InChIKeyUFLIXWVYEHNYJN-UHFFFAOYSA-N
XLogP2.45
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110991868
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 109440941
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 109459204
1-cyclopentyl-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110989990
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110989964
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111263025
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528186
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111572766
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316275
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110972749

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine (CID 110989153) is 1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CCOCC1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The InChIKey is UFLIXWVYEHNYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-2-19-17(21-16-8-9-16)20-14-18(10-12-22-13-11-18)15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H2,19,20,21).
What are the key properties of 1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine?
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine has a molecular weight of 301.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 110989153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).