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

C21H23N3O3 — CID 155517388

IUPAC1-N-butyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)N/N=C2\CCc3cccc(O)c32)c1
InChIInChI=1S/C21H23N3O3/c1-2-3-12-22-20(26)15-7-4-8-16(13-15)21(27)24-23-17-11-10-14-6-5-9-18(25)19(14)17/h4-9,13,25H,2-3,10-12H2,1H3,(H,22,26)(H,24,27)/b23-17+
InChIKeyCSBNDZJKLATWNO-HAVVHWLPSA-N
MW365.43 g/mol
LogP3.00
Rot. Bonds6

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

1-N-butyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide (PubChem CID 155517388) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-N-butyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
PubChem CID155517388
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-N-butyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)N/N=C2\CCc3cccc(O)c32)c1
InChIInChI=1S/C21H23N3O3/c1-2-3-12-22-20(26)15-7-4-8-16(13-15)21(27)24-23-17-11-10-14-6-5-9-18(25)19(14)17/h4-9,13,25H,2-3,10-12H2,1H3,(H,22,26)(H,24,27)/b23-17+
InChIKeyCSBNDZJKLATWNO-HAVVHWLPSA-N
XLogP3.00
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-N-butyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-butyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide (CID 155517388) is 1-N-butyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-butyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-butyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide is CCCCNC(=O)c1cccc(C(=O)N/N=C2\CCc3cccc(O)c32)c1.
What is the InChIKey of 1-N-butyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide?
The InChIKey is CSBNDZJKLATWNO-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-3-12-22-20(26)15-7-4-8-16(13-15)21(27)24-23-17-11-10-14-6-5-9-18(25)19(14)17/h4-9,13,25H,2-3,10-12H2,1H3,(H,22,26)(H,24,27)/b23-17+.
What are the key properties of 1-N-butyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide?
1-N-butyl-3-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 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-3-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 155517388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).