1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C15H25IN4O — CID 111034741

IUPAC1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCCN2CCCC2)c1.I
InChIInChI=1S/C15H24N4O.HI/c1-20-14-7-4-6-13(12-14)18-15(16)17-8-5-11-19-9-2-3-10-19;/h4,6-7,12H,2-3,5,8-11H2,1H3,(H3,16,17,18);1H
InChIKeyXMBIPGJTPUTOQD-UHFFFAOYSA-N
MW404.30 g/mol
LogP2.53
Rot. Bonds6

About 1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111034741) has the molecular formula C15H25IN4O and a molecular weight of 404.30 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111034741
Molecular FormulaC15H25IN4O
Molecular Weight404.30 g/mol
Exact Mass404.11
IUPAC Name1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCCN2CCCC2)c1.I
InChIInChI=1S/C15H24N4O.HI/c1-20-14-7-4-6-13(12-14)18-15(16)17-8-5-11-19-9-2-3-10-19;/h4,6-7,12H,2-3,5,8-11H2,1H3,(H3,16,17,18);1H
InChIKeyXMBIPGJTPUTOQD-UHFFFAOYSA-N
XLogP2.53
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111023497
1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111056904
1-(3-methoxyphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111023053
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062285
1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111058922
1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111036630
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111087103
N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752271
2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine
CID 111818232
1-phenyl-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110915897
1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091659

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111034741) is 1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/CCCN2CCCC2)c1.I.
What is the InChIKey of 1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is XMBIPGJTPUTOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.HI/c1-20-14-7-4-6-13(12-14)18-15(16)17-8-5-11-19-9-2-3-10-19;/h4,6-7,12H,2-3,5,8-11H2,1H3,(H3,16,17,18);1H.
What are the key properties of 1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 404.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111034741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).