2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide

C19H32IN3O2 — CID 111101114

IUPAC2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCC(C)C)cc1OC1CCCC1.I
InChIInChI=1S/C19H31N3O2.HI/c1-14(2)10-11-21-19(20)22-13-15-8-9-17(23-3)18(12-15)24-16-6-4-5-7-16;/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3,(H3,20,21,22);1H
InChIKeyJGVQEOURNAWFOQ-UHFFFAOYSA-N
MW461.39 g/mol
LogP4.09
Rot. Bonds8

About 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide

2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111101114) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111101114
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCC(C)C)cc1OC1CCCC1.I
InChIInChI=1S/C19H31N3O2.HI/c1-14(2)10-11-21-19(20)22-13-15-8-9-17(23-3)18(12-15)24-16-6-4-5-7-16;/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3,(H3,20,21,22);1H
InChIKeyJGVQEOURNAWFOQ-UHFFFAOYSA-N
XLogP4.09
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.09
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

2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111095698
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101141
1-[(2-cyclopentyloxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111049398
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111063803
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111811404
N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111094514
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035669
2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071478
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111751787
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110942228
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111096359

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111101114) is 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCCC(C)C)cc1OC1CCCC1.I.
What is the InChIKey of 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is JGVQEOURNAWFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-14(2)10-11-21-19(20)22-13-15-8-9-17(23-3)18(12-15)24-16-6-4-5-7-16;/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111101114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).