2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide

C17H20IN3 — CID 111022842

IUPAC2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C17H19N3.HI/c18-17(19-12-13-5-2-1-3-6-13)20-16-10-9-14-7-4-8-15(14)11-16;/h1-3,5-6,9-11H,4,7-8,12H2,(H3,18,19,20);1H
InChIKeyFKLQIFCQPFCHGK-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.72
Rot. Bonds3

About 2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide

2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide (PubChem CID 111022842) has the molecular formula C17H20IN3 and a molecular weight of 393.27 g/mol. Its IUPAC name is 2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
PubChem CID111022842
Molecular FormulaC17H20IN3
Molecular Weight393.27 g/mol
Exact Mass393.07
IUPAC Name2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C17H19N3.HI/c18-17(19-12-13-5-2-1-3-6-13)20-16-10-9-14-7-4-8-15(14)11-16;/h1-3,5-6,9-11H,4,7-8,12H2,(H3,18,19,20);1H
InChIKeyFKLQIFCQPFCHGK-UHFFFAOYSA-N
XLogP3.72
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-fluorophenyl)methyl]guanidine
CID 111044144
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066304
N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111075180
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
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-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111079793
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-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052528
1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061404
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033085
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111721769

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide (CID 111022842) is 2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide is I.N/C(=N\Cc1ccccc1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The InChIKey is FKLQIFCQPFCHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3.HI/c18-17(19-12-13-5-2-1-3-6-13)20-16-10-9-14-7-4-8-15(14)11-16;/h1-3,5-6,9-11H,4,7-8,12H2,(H3,18,19,20);1H.
What are the key properties of 2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide has a molecular weight of 393.27 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide is sourced from PubChem (CID 111022842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).