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

C21H21N3O4 — CID 155528956

IUPACN-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide
SMILESO=C(N/N=C1\CCc2cccc(O)c21)c1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C21H21N3O4/c25-18-6-2-3-14-7-8-17(19(14)18)22-23-20(26)15-4-1-5-16(13-15)21(27)24-9-11-28-12-10-24/h1-6,13,25H,7-12H2,(H,23,26)/b22-17+
InChIKeyUFVDJKTWDZWQPQ-OQKWZONESA-N
MW379.42 g/mol
LogP1.94
Rot. Bonds3

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

N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide (PubChem CID 155528956) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide
PubChem CID155528956
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide
SMILESO=C(N/N=C1\CCc2cccc(O)c21)c1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C21H21N3O4/c25-18-6-2-3-14-7-8-17(19(14)18)22-23-20(26)15-4-1-5-16(13-15)21(27)24-9-11-28-12-10-24/h1-6,13,25H,7-12H2,(H,23,26)/b22-17+
InChIKeyUFVDJKTWDZWQPQ-OQKWZONESA-N
XLogP1.94
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide?
The IUPAC name of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide (CID 155528956) is N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide.
What is the SMILES notation for N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide?
The canonical SMILES for N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide is O=C(N/N=C1\CCc2cccc(O)c21)c1cccc(C(=O)N2CCOCC2)c1.
What is the InChIKey of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide?
The InChIKey is UFVDJKTWDZWQPQ-OQKWZONESA-N. The full InChI is InChI=1S/C21H21N3O4/c25-18-6-2-3-14-7-8-17(19(14)18)22-23-20(26)15-4-1-5-16(13-15)21(27)24-9-11-28-12-10-24/h1-6,13,25H,7-12H2,(H,23,26)/b22-17+.
What are the key properties of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide?
N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide has a molecular weight of 379.42 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(morpholine-4-carbonyl)benzamide is sourced from PubChem (CID 155528956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).