1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide

C17H27ClIN3O2 — CID 111319647

IUPAC1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCOCC1)NC(C)c1cccc(Cl)c1.I
InChIInChI=1S/C17H26ClN3O2.HI/c1-3-19-16(20-12-17(22)7-9-23-10-8-17)21-13(2)14-5-4-6-15(18)11-14;/h4-6,11,13,22H,3,7-10,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyVSELUBKCHVLWSY-UHFFFAOYSA-N
MW467.78 g/mol
LogP3.12
Rot. Bonds5

About 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide

1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111319647) has the molecular formula C17H27ClIN3O2 and a molecular weight of 467.78 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111319647
Molecular FormulaC17H27ClIN3O2
Molecular Weight467.78 g/mol
Exact Mass467.08
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCOCC1)NC(C)c1cccc(Cl)c1.I
InChIInChI=1S/C17H26ClN3O2.HI/c1-3-19-16(20-12-17(22)7-9-23-10-8-17)21-13(2)14-5-4-6-15(18)11-14;/h4-6,11,13,22H,3,7-10,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyVSELUBKCHVLWSY-UHFFFAOYSA-N
XLogP3.12
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.78
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111319572
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine;hydroiodide
CID 111371690
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111378196
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine
CID 111322060
1-[1-(3-chlorophenyl)ethyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936464
1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111319760
1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111233800
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111319683
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111378118
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111515126
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111771965

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide (CID 111319647) is 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(O)CCOCC1)NC(C)c1cccc(Cl)c1.I.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is VSELUBKCHVLWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2.HI/c1-3-19-16(20-12-17(22)7-9-23-10-8-17)21-13(2)14-5-4-6-15(18)11-14;/h4-6,11,13,22H,3,7-10,12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide?
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 467.78 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111319647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).