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

C18H22IN3O2 — CID 111052071

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1O.I
InChIInChI=1S/C18H21N3O2.HI/c1-23-17-8-5-12(9-16(17)22)11-20-18(19)21-15-7-6-13-3-2-4-14(13)10-15;/h5-10,22H,2-4,11H2,1H3,(H3,19,20,21);1H
InChIKeyJHZPZSPKNBGBEU-UHFFFAOYSA-N
MW439.30 g/mol
LogP3.43
Rot. Bonds4

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

1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111052071) has the molecular formula C18H22IN3O2 and a molecular weight of 439.30 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111052071
Molecular FormulaC18H22IN3O2
Molecular Weight439.30 g/mol
Exact Mass439.08
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1O.I
InChIInChI=1S/C18H21N3O2.HI/c1-23-17-8-5-12(9-16(17)22)11-20-18(19)21-15-7-6-13-3-2-4-14(13)10-15;/h5-10,22H,2-4,11H2,1H3,(H3,19,20,21);1H
InChIKeyJHZPZSPKNBGBEU-UHFFFAOYSA-N
XLogP3.43
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111095666
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111066664
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066304
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-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine
CID 111044222
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071201
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111087412
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3,5-dimethylphenyl)guanidine
CID 111071214
1-(2,3-dihydro-1H-inden-5-yl)-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119118827

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111052071) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1O.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JHZPZSPKNBGBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.HI/c1-23-17-8-5-12(9-16(17)22)11-20-18(19)21-15-7-6-13-3-2-4-14(13)10-15;/h5-10,22H,2-4,11H2,1H3,(H3,19,20,21);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 439.30 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111052071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).