1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C18H39IN4O — CID 111838085

IUPAC1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C18H38N4O.HI/c1-8-19-17(20-13-16(23-7)18(4,5)6)21-15-9-11-22(12-10-15)14(2)3;/h14-16H,8-13H2,1-7H3,(H2,19,20,21);1H
InChIKeyPHEZFLXYDVQPOS-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.09
Rot. Bonds6

About 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111838085) has the molecular formula C18H39IN4O and a molecular weight of 454.44 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111838085
Molecular FormulaC18H39IN4O
Molecular Weight454.44 g/mol
Exact Mass454.22
IUPAC Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C18H38N4O.HI/c1-8-19-17(20-13-16(23-7)18(4,5)6)21-15-9-11-22(12-10-15)14(2)3;/h14-16H,8-13H2,1-7H3,(H2,19,20,21);1H
InChIKeyPHEZFLXYDVQPOS-UHFFFAOYSA-N
XLogP3.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.09
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319397
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
2-(2-ethoxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318357
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111830390
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318755
1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318311
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-prop-2-enylguanidine
CID 111316428
2-[2-(dimethylamino)-4-methylpentyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317613
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111789911
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111789913
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111838085) is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CC(OC)C(C)(C)C)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is PHEZFLXYDVQPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O.HI/c1-8-19-17(20-13-16(23-7)18(4,5)6)21-15-9-11-22(12-10-15)14(2)3;/h14-16H,8-13H2,1-7H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 454.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111838085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).