3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide

C21H23N3O3 — CID 155568039

IUPAC3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
SMILESCCN(CC)C(=O)c1cccc(C(=O)N/N=C2\CCc3cccc(O)c32)c1
InChIInChI=1S/C21H23N3O3/c1-3-24(4-2)21(27)16-9-5-8-15(13-16)20(26)23-22-17-12-11-14-7-6-10-18(25)19(14)17/h5-10,13,25H,3-4,11-12H2,1-2H3,(H,23,26)/b22-17+
InChIKeyPEHLKMGIWNLVAL-OQKWZONESA-N
MW365.43 g/mol
LogP2.95
Rot. Bonds5

About 3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide

3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide (PubChem CID 155568039) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
PubChem CID155568039
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
SMILESCCN(CC)C(=O)c1cccc(C(=O)N/N=C2\CCc3cccc(O)c32)c1
InChIInChI=1S/C21H23N3O3/c1-3-24(4-2)21(27)16-9-5-8-15(13-16)20(26)23-22-17-12-11-14-7-6-10-18(25)19(14)17/h5-10,13,25H,3-4,11-12H2,1-2H3,(H,23,26)/b22-17+
InChIKeyPEHLKMGIWNLVAL-OQKWZONESA-N
XLogP2.95
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-acetylpiperidin-4-ylidene)amino]-3-hydroxynaphthalene-2-carboxamide
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3-hydroxy-N'-[(2E)-4-oxo-4-(pyrrolidin-1-yl)butan-2-ylidene]naphthalene-2-carbohydrazide
CID 9638434
(E)-N-(6-(2-(1-(2-hydroxyphenyl)ethylidene)hydrazinyl)-6-oxohexyl)benzamide
CID 135498008
4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]butanamide
CID 135540890
[3-(2-Hydroxy-3-methylphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 54581828
(5-(2-Hydroxyphenyl)-3-methyl-4,5-dihydropyrazol-1-yl)o-tolyl)methanone
CID 54583764
1(2H)-Phthalazinone, 2-benzyl-8-hydroxy-4-methyl-
CID 5492997
1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 155511266
3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide
CID 155512516
1-N-butyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
CID 155517388
1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide
CID 155527961

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide (CID 155568039) is 3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide is CCN(CC)C(=O)c1cccc(C(=O)N/N=C2\CCc3cccc(O)c32)c1.
What is the InChIKey of 3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide?
The InChIKey is PEHLKMGIWNLVAL-OQKWZONESA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-24(4-2)21(27)16-9-5-8-15(13-16)20(26)23-22-17-12-11-14-7-6-10-18(25)19(14)17/h5-10,13,25H,3-4,11-12H2,1-2H3,(H,23,26)/b22-17+.
What are the key properties of 3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide?
3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide has a molecular weight of 365.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 155568039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).