1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C18H32IN3O4 — CID 111427093

IUPAC1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(O)COC.I
InChIInChI=1S/C18H31N3O4.HI/c1-4-25-11-5-10-19-18(21-13-16(22)14-23-2)20-12-15-6-8-17(24-3)9-7-15;/h6-9,16,22H,4-5,10-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyXORWRIKOTSLBRT-UHFFFAOYSA-N
MW481.38 g/mol
LogP1.78
Rot. Bonds12

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

1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111427093) has the molecular formula C18H32IN3O4 and a molecular weight of 481.38 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111427093
Molecular FormulaC18H32IN3O4
Molecular Weight481.38 g/mol
Exact Mass481.14
IUPAC Name1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(O)COC.I
InChIInChI=1S/C18H31N3O4.HI/c1-4-25-11-5-10-19-18(21-13-16(22)14-23-2)20-12-15-6-8-17(24-3)9-7-15;/h6-9,16,22H,4-5,10-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyXORWRIKOTSLBRT-UHFFFAOYSA-N
XLogP1.78
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110926756
1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111456348
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 95781624
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-(2-cyclopentyl-2-hydroxyethyl)-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111427124
1-(3-ethoxypropyl)-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111478544
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
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
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913327
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111427093) is 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(O)COC.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XORWRIKOTSLBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4.HI/c1-4-25-11-5-10-19-18(21-13-16(22)14-23-2)20-12-15-6-8-17(24-3)9-7-15;/h6-9,16,22H,4-5,10-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 1.78, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111427093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).