1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide

C21H23BrN4O — CID 154806562

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide
SMILESBr.Cn1c(=O)c(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc2ccccc21
InChIInChI=1S/C21H22N4O.BrH/c1-25-19-8-3-2-5-16(19)11-17(20(25)26)13-23-21(22)24-18-10-9-14-6-4-7-15(14)12-18;/h2-3,5,8-12H,4,6-7,13H2,1H3,(H3,22,23,24);1H
InChIKeyCETATOPYHVCBJV-UHFFFAOYSA-N
MW427.35 g/mol
LogP3.53
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide

1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide (PubChem CID 154806562) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide
PubChem CID154806562
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide
SMILESBr.Cn1c(=O)c(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc2ccccc21
InChIInChI=1S/C21H22N4O.BrH/c1-25-19-8-3-2-5-16(19)11-17(20(25)26)13-23-21(22)24-18-10-9-14-6-4-7-15(14)12-18;/h2-3,5,8-12H,4,6-7,13H2,1H3,(H3,22,23,24);1H
InChIKeyCETATOPYHVCBJV-UHFFFAOYSA-N
XLogP3.53
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111813424
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine
CID 111044310
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-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044309
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111721769
2-(1-benzofuran-2-ylmethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111071384
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-4-sulfamoylphenyl)methyl]guanidine
CID 120581685
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111079793
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111814262
2-[(2,5-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111800997
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine
CID 111044222

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide (CID 154806562) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide is Br.Cn1c(=O)c(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide?
The InChIKey is CETATOPYHVCBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.BrH/c1-25-19-8-3-2-5-16(19)11-17(20(25)26)13-23-21(22)24-18-10-9-14-6-4-7-15(14)12-18;/h2-3,5,8-12H,4,6-7,13H2,1H3,(H3,22,23,24);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide has a molecular weight of 427.35 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 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-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide is sourced from PubChem (CID 154806562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).