1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide

C16H26IN3O — CID 110031702

IUPAC1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCCOc1cccc(CC/N=C(\N)N(C)C2CC2)c1.I
InChIInChI=1S/C16H25N3O.HI/c1-3-11-20-15-6-4-5-13(12-15)9-10-18-16(17)19(2)14-7-8-14;/h4-6,12,14H,3,7-11H2,1-2H3,(H2,17,18);1H
InChIKeyPWQNECZFJMNXDX-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.04
Rot. Bonds7

About 1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide

1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 110031702) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID110031702
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCCOc1cccc(CC/N=C(\N)N(C)C2CC2)c1.I
InChIInChI=1S/C16H25N3O.HI/c1-3-11-20-15-6-4-5-13(12-15)9-10-18-16(17)19(2)14-7-8-14;/h4-6,12,14H,3,7-11H2,1-2H3,(H2,17,18);1H
InChIKeyPWQNECZFJMNXDX-UHFFFAOYSA-N
XLogP3.04
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide (CID 110031702) is 1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide is CCCOc1cccc(CC/N=C(\N)N(C)C2CC2)c1.I.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is PWQNECZFJMNXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-3-11-20-15-6-4-5-13(12-15)9-10-18-16(17)19(2)14-7-8-14;/h4-6,12,14H,3,7-11H2,1-2H3,(H2,17,18);1H.
What are the key properties of 1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide?
1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methyl-2-[2-(3-propoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110031702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).