1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

C20H22IN5 — CID 111071582

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ncc(-c2ccccc2)[nH]1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H21N5.HI/c21-20(24-17-10-9-14-7-4-8-16(14)11-17)23-13-19-22-12-18(25-19)15-5-2-1-3-6-15;/h1-3,5-6,9-12H,4,7-8,13H2,(H,22,25)(H3,21,23,24);1H
InChIKeyBIAXTXMCUXLJPV-UHFFFAOYSA-N
MW459.34 g/mol
LogP4.11
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111071582) has the molecular formula C20H22IN5 and a molecular weight of 459.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111071582
Molecular FormulaC20H22IN5
Molecular Weight459.34 g/mol
Exact Mass459.09
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ncc(-c2ccccc2)[nH]1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C20H21N5.HI/c21-20(24-17-10-9-14-7-4-8-16(14)11-17)23-13-19-22-12-18(25-19)15-5-2-1-3-6-15;/h1-3,5-6,9-12H,4,7-8,13H2,(H,22,25)(H3,21,23,24);1H
InChIKeyBIAXTXMCUXLJPV-UHFFFAOYSA-N
XLogP4.11
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(cyclobutylmethyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111071586
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111046213
1-(2,3-dihydro-1H-inden-5-yl)-2-(1H-indol-2-ylmethyl)guanidine
CID 111087924
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111078308
1-(2,3-dihydro-1H-inden-5-yl)-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119118827
1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine
CID 119164322
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(dimethylamino)-2-phenylethyl]guanidine
CID 111026228
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044309
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111056448
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033085
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine
CID 111044310

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (CID 111071582) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ncc(-c2ccccc2)[nH]1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is BIAXTXMCUXLJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5.HI/c21-20(24-17-10-9-14-7-4-8-16(14)11-17)23-13-19-22-12-18(25-19)15-5-2-1-3-6-15;/h1-3,5-6,9-12H,4,7-8,13H2,(H,22,25)(H3,21,23,24);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 459.34 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111071582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).