N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide

C21H20ClN3O4 — CID 155530484

IUPACN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide
SMILESO=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C21H20ClN3O4/c22-16-5-7-18(26)19-15(16)4-6-17(19)23-24-20(27)13-2-1-3-14(12-13)21(28)25-8-10-29-11-9-25/h1-3,5,7,12,26H,4,6,8-11H2,(H,24,27)/b23-17+
InChIKeyVGONYMKPDUBXBH-HAVVHWLPSA-N
MW413.86 g/mol
LogP2.60
Rot. Bonds3

About N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide

N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide (PubChem CID 155530484) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide
PubChem CID155530484
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide
SMILESO=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C21H20ClN3O4/c22-16-5-7-18(26)19-15(16)4-6-17(19)23-24-20(27)13-2-1-3-14(12-13)21(28)25-8-10-29-11-9-25/h1-3,5,7,12,26H,4,6,8-11H2,(H,24,27)/b23-17+
InChIKeyVGONYMKPDUBXBH-HAVVHWLPSA-N
XLogP2.60
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide
CID 137060471
3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide
CID 155512516
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-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N,3-N-diethylbenzene-1,3-dicarboxamide
CID 155527961
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]-4-morpholin-4-ylsulfonylbenzamide
CID 155535122
1-N-butyl-3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
CID 155554343
3-N,3-N-diethyl-1-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
CID 155568039
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(3,5-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 178296260
N-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide
CID 137060473
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylbenzamide
CID 137060491

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide?
The IUPAC name of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide (CID 155530484) is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide.
What is the SMILES notation for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide?
The canonical SMILES for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide is O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(C(=O)N2CCOCC2)c1.
What is the InChIKey of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide?
The InChIKey is VGONYMKPDUBXBH-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c22-16-5-7-18(26)19-15(16)4-6-17(19)23-24-20(27)13-2-1-3-14(12-13)21(28)25-8-10-29-11-9-25/h1-3,5,7,12,26H,4,6,8-11H2,(H,24,27)/b23-17+.
What are the key properties of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide?
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide has a molecular weight of 413.86 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide is sourced from PubChem (CID 155530484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).