1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide

C20H26IN3O3 — CID 111066664

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
SMILESCOc1cc(C/N=C(\N)Nc2ccc3c(c2)CCC3)ccc1OCCO.I
InChIInChI=1S/C20H25N3O3.HI/c1-25-19-11-14(5-8-18(19)26-10-9-24)13-22-20(21)23-17-7-6-15-3-2-4-16(15)12-17;/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H3,21,22,23);1H
InChIKeyBQZYGEWNDJRJJG-UHFFFAOYSA-N
MW483.35 g/mol
LogP3.10
Rot. Bonds7

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide (PubChem CID 111066664) has the molecular formula C20H26IN3O3 and a molecular weight of 483.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
PubChem CID111066664
Molecular FormulaC20H26IN3O3
Molecular Weight483.35 g/mol
Exact Mass483.10
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
SMILESCOc1cc(C/N=C(\N)Nc2ccc3c(c2)CCC3)ccc1OCCO.I
InChIInChI=1S/C20H25N3O3.HI/c1-25-19-11-14(5-8-18(19)26-10-9-24)13-22-20(21)23-17-7-6-15-3-2-4-16(15)12-17;/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H3,21,22,23);1H
InChIKeyBQZYGEWNDJRJJG-UHFFFAOYSA-N
XLogP3.10
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052071
1-(3,4-dimethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111066641
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111095666
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111066621
1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111066654
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721243
1-tert-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111066639
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066304
1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061404
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate
CID 111066305
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044221
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111049662

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide (CID 111066664) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide is COc1cc(C/N=C(\N)Nc2ccc3c(c2)CCC3)ccc1OCCO.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide?
The InChIKey is BQZYGEWNDJRJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.HI/c1-25-19-11-14(5-8-18(19)26-10-9-24)13-22-20(21)23-17-7-6-15-3-2-4-16(15)12-17;/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H3,21,22,23);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide has a molecular weight of 483.35 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111066664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).