1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C23H40IN3O3 — CID 111970157

IUPAC1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C23H39N3O3.HI/c1-3-29-17-7-15-24-22(25-18-20-8-10-21(28-2)11-9-20)26-19-23(14-16-27)12-5-4-6-13-23;/h8-11,27H,3-7,12-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyPGIXKTWJFFTQFV-UHFFFAOYSA-N
MW533.50 g/mol
LogP4.11
Rot. Bonds12

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

1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111970157) has the molecular formula C23H40IN3O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111970157
Molecular FormulaC23H40IN3O3
Molecular Weight533.50 g/mol
Exact Mass533.21
IUPAC Name1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C23H39N3O3.HI/c1-3-29-17-7-15-24-22(25-18-20-8-10-21(28-2)11-9-20)26-19-23(14-16-27)12-5-4-6-13-23;/h8-11,27H,3-7,12-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyPGIXKTWJFFTQFV-UHFFFAOYSA-N
XLogP4.11
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 54.11
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-(hydroxymethyl)cyclopropyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111573067
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-(3-ethoxypropyl)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111478596
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
CID 110925791
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 110927396
1-(3-ethoxypropyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110927169
1-(2-cyclopentyl-2-hydroxyethyl)-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111427124
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 110924701
methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 110926872
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
2-cyclopentyl-N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 110927875
1-(3-ethoxypropyl)-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925238

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111970157) is 1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1(CCO)CCCCC1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PGIXKTWJFFTQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3.HI/c1-3-29-17-7-15-24-22(25-18-20-8-10-21(28-2)11-9-20)26-19-23(14-16-27)12-5-4-6-13-23;/h8-11,27H,3-7,12-19H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 533.50 g/mol, XLogP of 4.11, 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-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111970157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).