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

C20H34IN3O3 — CID 110062404

IUPAC1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1CCC(O)C1.I
InChIInChI=1S/C20H33N3O3.HI/c1-3-26-12-4-11-21-20(23-15-17-5-8-18(24)13-17)22-14-16-6-9-19(25-2)10-7-16;/h6-7,9-10,17-18,24H,3-5,8,11-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyHRCCDRVQMXOVQR-UHFFFAOYSA-N
MW491.41 g/mol
LogP2.94
Rot. Bonds10

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

1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 110062404) has the molecular formula C20H34IN3O3 and a molecular weight of 491.41 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID110062404
Molecular FormulaC20H34IN3O3
Molecular Weight491.41 g/mol
Exact Mass491.16
IUPAC Name1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1CCC(O)C1.I
InChIInChI=1S/C20H33N3O3.HI/c1-3-26-12-4-11-21-20(23-15-17-5-8-18(24)13-17)22-14-16-6-9-19(25-2)10-7-16;/h6-7,9-10,17-18,24H,3-5,8,11-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyHRCCDRVQMXOVQR-UHFFFAOYSA-N
XLogP2.94
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 52.94
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-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111464786
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110926506
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
CID 111800081
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 110924701
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-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 95781624
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)-3-(4-hydroxy-2,2-dimethylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111478596
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928006

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 110062404) is 1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1CCC(O)C1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is HRCCDRVQMXOVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3.HI/c1-3-26-12-4-11-21-20(23-15-17-5-8-18(24)13-17)22-14-16-6-9-19(25-2)10-7-16;/h6-7,9-10,17-18,24H,3-5,8,11-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 491.41 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110062404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).