2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide

C19H35IN4O2 — CID 110976212

IUPAC2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCCCOC.I
InChIInChI=1S/C19H34N4O2.HI/c1-5-20-19(21-12-6-14-24-4)22-16-17-8-10-18(11-9-17)25-15-7-13-23(2)3;/h8-11H,5-7,12-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyPEAIZUIAUWYIHJ-UHFFFAOYSA-N
MW478.42 g/mol
LogP2.73
Rot. Bonds12

About 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide

2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 110976212) has the molecular formula C19H35IN4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID110976212
Molecular FormulaC19H35IN4O2
Molecular Weight478.42 g/mol
Exact Mass478.18
IUPAC Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCCCOC.I
InChIInChI=1S/C19H34N4O2.HI/c1-5-20-19(21-12-6-14-24-4)22-16-17-8-10-18(11-9-17)25-15-7-13-23(2)3;/h8-11H,5-7,12-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyPEAIZUIAUWYIHJ-UHFFFAOYSA-N
XLogP2.73
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 52.73
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

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110975009
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236308
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111221869
2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365056
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine
CID 111417587
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970690
N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384400
N-ethyl-4-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110973138
2-[(4-bromophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111977707
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933552
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348238
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651561

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (CID 110976212) is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCCCOC.I.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is PEAIZUIAUWYIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2.HI/c1-5-20-19(21-12-6-14-24-4)22-16-17-8-10-18(11-9-17)25-15-7-13-23(2)3;/h8-11H,5-7,12-16H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 2.73, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 110976212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).