N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide

C20H19ClN2O — CID 118715784

IUPACN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C/C2=C(Cl)c3ccccc3CCC2)cc1
InChIInChI=1S/C20H19ClN2O/c1-14-9-11-16(12-10-14)20(24)23-22-13-17-7-4-6-15-5-2-3-8-18(15)19(17)21/h2-3,5,8-13H,4,6-7H2,1H3,(H,23,24)/b22-13+
InChIKeyHVXCGLCQQCICCT-LPYMAVHISA-N
MW338.84 g/mol
LogP4.70
Rot. Bonds3

About N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide

N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide (PubChem CID 118715784) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide
PubChem CID118715784
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC NameN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C/C2=C(Cl)c3ccccc3CCC2)cc1
InChIInChI=1S/C20H19ClN2O/c1-14-9-11-16(12-10-14)20(24)23-22-13-17-7-4-6-15-5-2-3-8-18(15)19(17)21/h2-3,5,8-13H,4,6-7H2,1H3,(H,23,24)/b22-13+
InChIKeyHVXCGLCQQCICCT-LPYMAVHISA-N
XLogP4.70
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.70
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-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide (CID 118715784) is N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C/C2=C(Cl)c3ccccc3CCC2)cc1.
What is the InChIKey of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide?
The InChIKey is HVXCGLCQQCICCT-LPYMAVHISA-N. The full InChI is InChI=1S/C20H19ClN2O/c1-14-9-11-16(12-10-14)20(24)23-22-13-17-7-4-6-15-5-2-3-8-18(15)19(17)21/h2-3,5,8-13H,4,6-7H2,1H3,(H,23,24)/b22-13+.
What are the key properties of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide?
N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide has a molecular weight of 338.84 g/mol, XLogP of 4.70, 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-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 118715784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).