3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide

C20H24N4O — CID 111817606

IUPAC3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CC/N=C(\N)Nc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C20H24N4O/c1-22-19(25)17-7-2-4-14(12-17)10-11-23-20(21)24-18-9-8-15-5-3-6-16(15)13-18/h2,4,7-9,12-13H,3,5-6,10-11H2,1H3,(H,22,25)(H3,21,23,24)
InChIKeyFGQUZSDJFFQKED-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.50
Rot. Bonds5

About 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide

3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide (PubChem CID 111817606) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
PubChem CID111817606
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CC/N=C(\N)Nc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C20H24N4O/c1-22-19(25)17-7-2-4-14(12-17)10-11-23-20(21)24-18-9-8-15-5-3-6-16(15)13-18/h2,4,7-9,12-13H,3,5-6,10-11H2,1H3,(H,22,25)(H3,21,23,24)
InChIKeyFGQUZSDJFFQKED-UHFFFAOYSA-N
XLogP2.50
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.50
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'}

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Related Compounds

3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819585
3-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817596
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046955
3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111817604
3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-cyclopropylbenzamide;hydroiodide
CID 119119539
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide
CID 111043064
3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087316
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111042722
3-[2-[[amino-(cyclohexylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631963
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111043516
3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058801
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111034162

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide (CID 111817606) is 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide is CNC(=O)c1cccc(CC/N=C(\N)Nc2ccc3c(c2)CCC3)c1.
What is the InChIKey of 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide?
The InChIKey is FGQUZSDJFFQKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-22-19(25)17-7-2-4-14(12-17)10-11-23-20(21)24-18-9-8-15-5-3-6-16(15)13-18/h2,4,7-9,12-13H,3,5-6,10-11H2,1H3,(H,22,25)(H3,21,23,24).
What are the key properties of 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide?
3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide has a molecular weight of 336.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111817606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).