N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide

C21H21ClN2O — CID 118715795

IUPACN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide
SMILESCc1cc2c(cc1C)C(Cl)=C(/C=N/NC(=O)c1ccccc1)CCC2
InChIInChI=1S/C21H21ClN2O/c1-14-11-17-9-6-10-18(20(22)19(17)12-15(14)2)13-23-24-21(25)16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,24,25)/b23-13+
InChIKeySILJDZWUVPOVEM-YDZHTSKRSA-N
MW352.87 g/mol
LogP5.01
Rot. Bonds3

About N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide

N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide (PubChem CID 118715795) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide
PubChem CID118715795
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC NameN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide
SMILESCc1cc2c(cc1C)C(Cl)=C(/C=N/NC(=O)c1ccccc1)CCC2
InChIInChI=1S/C21H21ClN2O/c1-14-11-17-9-6-10-18(20(22)19(17)12-15(14)2)13-23-24-21(25)16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,24,25)/b23-13+
InChIKeySILJDZWUVPOVEM-YDZHTSKRSA-N
XLogP5.01
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide?
The IUPAC name of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide (CID 118715795) is N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide?
The canonical SMILES for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide is Cc1cc2c(cc1C)C(Cl)=C(/C=N/NC(=O)c1ccccc1)CCC2.
What is the InChIKey of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide?
The InChIKey is SILJDZWUVPOVEM-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21ClN2O/c1-14-11-17-9-6-10-18(20(22)19(17)12-15(14)2)13-23-24-21(25)16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,24,25)/b23-13+.
What are the key properties of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide?
N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide has a molecular weight of 352.87 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 118715795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).