2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide

C18H28IN3O — CID 111579478

IUPAC2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCOC1CCCc2ccccc21.I
InChIInChI=1S/C18H27N3O.HI/c1-14(2)13-21-18(19)20-11-6-12-22-17-10-5-8-15-7-3-4-9-16(15)17;/h3-4,7,9,17H,1,5-6,8,10-13H2,2H3,(H3,19,20,21);1H
InChIKeyDKTBFTXABJIRAH-UHFFFAOYSA-N
MW429.35 g/mol
LogP3.57
Rot. Bonds7

About 2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide

2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide (PubChem CID 111579478) has the molecular formula C18H28IN3O and a molecular weight of 429.35 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide
PubChem CID111579478
Molecular FormulaC18H28IN3O
Molecular Weight429.35 g/mol
Exact Mass429.13
IUPAC Name2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCOC1CCCc2ccccc21.I
InChIInChI=1S/C18H27N3O.HI/c1-14(2)13-21-18(19)20-11-6-12-22-17-10-5-8-15-7-3-4-9-16(15)17;/h3-4,7,9,17H,1,5-6,8,10-13H2,2H3,(H3,19,20,21);1H
InChIKeyDKTBFTXABJIRAH-UHFFFAOYSA-N
XLogP3.57
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]acetamide;hydrochloride
CID 119325756
4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673678
1-(2-ethoxyethyl)-2-methyl-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine
CID 111579503
2-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185393
2-methyl-1-propan-2-yl-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine
CID 111792021
2-amino-2-methyl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]pentanamide;hydrochloride
CID 119787376
2-methyl-3-(methylamino)-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]propanamide
CID 119787357
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide
CID 111579470
4-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoylamino]butanoic acid
CID 122002145
2-(2-methoxyethoxy)-N-[3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]acetamide
CID 95378094
4-amino-3-methoxy-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]butanamide
CID 120592406
1-[(2R)-1-hydroxypropan-2-yl]-3-[3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]urea
CID 95906107

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide (CID 111579478) is 2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCCOC1CCCc2ccccc21.I.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide?
The InChIKey is DKTBFTXABJIRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O.HI/c1-14(2)13-21-18(19)20-11-6-12-22-17-10-5-8-15-7-3-4-9-16(15)17;/h3-4,7,9,17H,1,5-6,8,10-13H2,2H3,(H3,19,20,21);1H.
What are the key properties of 2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide?
2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide has a molecular weight of 429.35 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111579478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).