1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide

C21H22ClN3O3 — CID 155527961

IUPAC1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide
SMILESCCN(CC)C(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1
InChIInChI=1S/C21H22ClN3O3/c1-3-25(4-2)21(28)14-7-5-6-13(12-14)20(27)24-23-17-10-8-15-16(22)9-11-18(26)19(15)17/h5-7,9,11-12,26H,3-4,8,10H2,1-2H3,(H,24,27)/b23-17+
InChIKeySROMBAQYBJJYEK-HAVVHWLPSA-N
MW399.88 g/mol
LogP3.61
Rot. Bonds5

About 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide

1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide (PubChem CID 155527961) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide
PubChem CID155527961
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide
SMILESCCN(CC)C(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1
InChIInChI=1S/C21H22ClN3O3/c1-3-25(4-2)21(28)14-7-5-6-13(12-14)20(27)24-23-17-10-8-15-16(22)9-11-18(26)19(15)17/h5-7,9,11-12,26H,3-4,8,10H2,1-2H3,(H,24,27)/b23-17+
InChIKeySROMBAQYBJJYEK-HAVVHWLPSA-N
XLogP3.61
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.61
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

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-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 155520641
1-N-cyclopentyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
CID 155528539
N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide
CID 155528956
3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclohexylbenzene-1,3-dicarboxamide
CID 155530140
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide
CID 155530484
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(diethylsulfamoyl)benzamide
CID 155542865
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-(diethylsulfamoyl)benzamide
CID 155551554
1-N-butyl-3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
CID 155554343
3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-phenylbenzene-1,3-dicarboxamide
CID 155558109
3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
CID 155568039

Frequently Asked Questions

What is the IUPAC name of 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide (CID 155527961) is 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide is CCN(CC)C(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1.
What is the InChIKey of 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide?
The InChIKey is SROMBAQYBJJYEK-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-3-25(4-2)21(28)14-7-5-6-13(12-14)20(27)24-23-17-10-8-15-16(22)9-11-18(26)19(15)17/h5-7,9,11-12,26H,3-4,8,10H2,1-2H3,(H,24,27)/b23-17+.
What are the key properties of 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide?
1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 155527961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).