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

C20H36IN3O3 — CID 111478596

IUPAC1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(C)CCO.I
InChIInChI=1S/C20H35N3O3.HI/c1-5-26-14-6-12-21-19(23-16-20(2,3)11-13-24)22-15-17-7-9-18(25-4)10-8-17;/h7-10,24H,5-6,11-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyAPBDIAGWOJWVSU-UHFFFAOYSA-N
MW493.43 g/mol
LogP3.18
Rot. Bonds12

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

1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111478596) has the molecular formula C20H36IN3O3 and a molecular weight of 493.43 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111478596
Molecular FormulaC20H36IN3O3
Molecular Weight493.43 g/mol
Exact Mass493.18
IUPAC Name1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(C)CCO.I
InChIInChI=1S/C20H35N3O3.HI/c1-5-26-14-6-12-21-19(23-16-20(2,3)11-13-24)22-15-17-7-9-18(25-4)10-8-17;/h7-10,24H,5-6,11-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyAPBDIAGWOJWVSU-UHFFFAOYSA-N
XLogP3.18
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 53.18
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-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111439347
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111121589
1-(3-ethoxypropyl)-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111112009
1-(3-ethoxypropyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111573067
1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111970157
1-(3-ethoxypropyl)-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925238
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-[2-(2-hydroxyethyl)pentyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111478544
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-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111478596) is 1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(C)CCO.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is APBDIAGWOJWVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3.HI/c1-5-26-14-6-12-21-19(23-16-20(2,3)11-13-24)22-15-17-7-9-18(25-4)10-8-17;/h7-10,24H,5-6,11-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 493.43 g/mol, XLogP of 3.18, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111478596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).