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

C21H22ClN3O3 — CID 155554343

IUPAC1-N-butyl-3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1
InChIInChI=1S/C21H22ClN3O3/c1-2-3-11-23-20(27)13-5-4-6-14(12-13)21(28)25-24-17-9-7-15-16(22)8-10-18(26)19(15)17/h4-6,8,10,12,26H,2-3,7,9,11H2,1H3,(H,23,27)(H,25,28)/b24-17+
InChIKeyOHMOLOBFBLCLCN-JJIBRWJFSA-N
MW399.88 g/mol
LogP3.66
Rot. Bonds6

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

1-N-butyl-3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide (PubChem CID 155554343) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-N-butyl-3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
PubChem CID155554343
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name1-N-butyl-3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1
InChIInChI=1S/C21H22ClN3O3/c1-2-3-11-23-20(27)13-5-4-6-14(12-13)21(28)25-24-17-9-7-15-16(22)8-10-18(26)19(15)17/h4-6,8,10,12,26H,2-3,7,9,11H2,1H3,(H,23,27)(H,25,28)/b24-17+
InChIKeyOHMOLOBFBLCLCN-JJIBRWJFSA-N
XLogP3.66
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.66
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)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-butyl-3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide (CID 155554343) is 1-N-butyl-3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-butyl-3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-butyl-3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide is CCCCNC(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1.
What is the InChIKey of 1-N-butyl-3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide?
The InChIKey is OHMOLOBFBLCLCN-JJIBRWJFSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-2-3-11-23-20(27)13-5-4-6-14(12-13)21(28)25-24-17-9-7-15-16(22)8-10-18(26)19(15)17/h4-6,8,10,12,26H,2-3,7,9,11H2,1H3,(H,23,27)(H,25,28)/b24-17+.
What are the key properties of 1-N-butyl-3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide?
1-N-butyl-3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.66, 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)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 155554343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).