1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide

C19H32IN3O2 — CID 111773603

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(O)ccc2c1CCCC2)NCCCOCC.I
InChIInChI=1S/C19H31N3O2.HI/c1-3-20-19(21-12-7-13-24-4-2)22-14-17-16-9-6-5-8-15(16)10-11-18(17)23;/h10-11,23H,3-9,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyMXUIPFCPHYBJHI-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.37
Rot. Bonds8

About 1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide (PubChem CID 111773603) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
PubChem CID111773603
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(O)ccc2c1CCCC2)NCCCOCC.I
InChIInChI=1S/C19H31N3O2.HI/c1-3-20-19(21-12-7-13-24-4-2)22-14-17-16-9-6-5-8-15(16)10-11-18(17)23;/h10-11,23H,3-9,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyMXUIPFCPHYBJHI-UHFFFAOYSA-N
XLogP3.37
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111770533
1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111773093
1-(3-ethoxypropyl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111223207
1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111821421
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111224328
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111224638
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368
2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222299
4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944584
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111222025
1-(3-ethoxypropyl)-3-ethyl-2-propylguanidine
CID 111224259

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide (CID 111773603) is 1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(O)ccc2c1CCCC2)NCCCOCC.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
The InChIKey is MXUIPFCPHYBJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-3-20-19(21-12-7-13-24-4-2)22-14-17-16-9-6-5-8-15(16)10-11-18(17)23;/h10-11,23H,3-9,12-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111773603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).