2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C17H29IN4O2 — CID 111034792

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCCN2CCCC2)cc1OC.I
InChIInChI=1S/C17H28N4O2.HI/c1-22-15-7-6-14(12-16(15)23-2)13-20-17(18)19-8-5-11-21-9-3-4-10-21;/h6-7,12H,3-5,8-11,13H2,1-2H3,(H3,18,19,20);1H
InChIKeyAZKPOPDRBZDNEA-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.21
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111034792) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111034792
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCCN2CCCC2)cc1OC.I
InChIInChI=1S/C17H28N4O2.HI/c1-22-15-7-6-14(12-16(15)23-2)13-20-17(18)19-8-5-11-21-9-3-4-10-21;/h6-7,12H,3-5,8-11,13H2,1-2H3,(H3,18,19,20);1H
InChIKeyAZKPOPDRBZDNEA-UHFFFAOYSA-N
XLogP2.21
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111071061
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111096740
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059760
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111057632
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111096741
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111051758
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809637
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111087122
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide
CID 111752515
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111213956
1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111096998

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111034792) is 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCCCN2CCCC2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is AZKPOPDRBZDNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-22-15-7-6-14(12-16(15)23-2)13-20-17(18)19-8-5-11-21-9-3-4-10-21;/h6-7,12H,3-5,8-11,13H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111034792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).