1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide

C16H26IN3O — CID 111868097

IUPAC1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)c1ccccc1)NCC1CC1.I
InChIInChI=1S/C16H25N3O.HI/c1-3-17-16(18-11-13-9-10-13)19-12-15(20-2)14-7-5-4-6-8-14;/h4-8,13,15H,3,9-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyAEAODPDLLPAXBJ-UHFFFAOYSA-N
MW403.31 g/mol
LogP2.96
Rot. Bonds7

About 1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide

1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide (PubChem CID 111868097) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
PubChem CID111868097
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)c1ccccc1)NCC1CC1.I
InChIInChI=1S/C16H25N3O.HI/c1-3-17-16(18-11-13-9-10-13)19-12-15(20-2)14-7-5-4-6-8-14;/h4-8,13,15H,3,9-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyAEAODPDLLPAXBJ-UHFFFAOYSA-N
XLogP2.96
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.96
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713825
1-(cyclopropylmethyl)-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342800
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111189715
1-(3-ethoxypropyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine
CID 111222703
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-(3-methoxypropyl)guanidine
CID 110973257
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 109387144
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111998580
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 109437396
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713883
1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111890722
1-(cyclopropylmethyl)-3-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
CID 111868772
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111875782

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide (CID 111868097) is 1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CC(OC)c1ccccc1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?
The InChIKey is AEAODPDLLPAXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-3-17-16(18-11-13-9-10-13)19-12-15(20-2)14-7-5-4-6-8-14;/h4-8,13,15H,3,9-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?
1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111868097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).