1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C19H32IN3O3 — CID 111573067

IUPAC1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1(CO)CC1.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-25-12-4-11-20-18(22-14-19(15-23)9-10-19)21-13-16-5-7-17(24-2)8-6-16;/h5-8,23H,3-4,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyVRNRTJAYGVTFCY-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.55
Rot. Bonds11

About 1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111573067) has the molecular formula C19H32IN3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111573067
Molecular FormulaC19H32IN3O3
Molecular Weight477.39 g/mol
Exact Mass477.15
IUPAC Name1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1(CO)CC1.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-25-12-4-11-20-18(22-14-19(15-23)9-10-19)21-13-16-5-7-17(24-2)8-6-16;/h5-8,23H,3-4,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyVRNRTJAYGVTFCY-UHFFFAOYSA-N
XLogP2.55
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.55
H-Bond Donors ≤ 53
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-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111970157
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide
CID 111123615
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
CID 110925791
1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110927169
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111478596
1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111427093
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110917175
1-(3-ethoxypropyl)-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925238
1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111456348
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111573067) is 1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1(CO)CC1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is VRNRTJAYGVTFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-3-25-12-4-11-20-18(22-14-19(15-23)9-10-19)21-13-16-5-7-17(24-2)8-6-16;/h5-8,23H,3-4,9-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111573067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).