1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine

C18H20N4O2 — CID 119148171

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine
SMILESN/C(=N\CCc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)CCC2
InChIInChI=1S/C18H20N4O2/c19-18(21-16-9-8-13-5-3-6-15(13)12-16)20-11-10-14-4-1-2-7-17(14)22(23)24/h1-2,4,7-9,12H,3,5-6,10-11H2,(H3,19,20,21)
InChIKeyCNFFPFHLLLKBDJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.05
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine (PubChem CID 119148171) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine
PubChem CID119148171
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine
SMILESN/C(=N\CCc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)CCC2
InChIInChI=1S/C18H20N4O2/c19-18(21-16-9-8-13-5-3-6-15(13)12-16)20-11-10-14-4-1-2-7-17(14)22(23)24/h1-2,4,7-9,12H,3,5-6,10-11H2,(H3,19,20,21)
InChIKeyCNFFPFHLLLKBDJ-UHFFFAOYSA-N
XLogP3.05
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.05
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 119147795
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111034965
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111080395
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033085
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111042722
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111034162
3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817606
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046955
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111095513
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine
CID 111044310
3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819585

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine (CID 119148171) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine is N/C(=N\CCc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine?
The InChIKey is CNFFPFHLLLKBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c19-18(21-16-9-8-13-5-3-6-15(13)12-16)20-11-10-14-4-1-2-7-17(14)22(23)24/h1-2,4,7-9,12H,3,5-6,10-11H2,(H3,19,20,21).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine?
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine has a molecular weight of 324.38 g/mol, XLogP of 3.05, 5 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-[2-(2-nitrophenyl)ethyl]guanidine is sourced from PubChem (CID 119148171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).