N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide

C22H23ClN2O — CID 118715796

IUPACN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C/C2=C(Cl)c3cc(C)c(C)cc3CCC2)cc1
InChIInChI=1S/C22H23ClN2O/c1-14-7-9-17(10-8-14)22(26)25-24-13-19-6-4-5-18-11-15(2)16(3)12-20(18)21(19)23/h7-13H,4-6H2,1-3H3,(H,25,26)/b24-13+
InChIKeyWBSGZYCFLFINCY-ZMOGYAJESA-N
MW366.89 g/mol
LogP5.31
Rot. Bonds3

About N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide

N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide (PubChem CID 118715796) has the molecular formula C22H23ClN2O and a molecular weight of 366.89 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide
PubChem CID118715796
Molecular FormulaC22H23ClN2O
Molecular Weight366.89 g/mol
Exact Mass366.15
IUPAC NameN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C/C2=C(Cl)c3cc(C)c(C)cc3CCC2)cc1
InChIInChI=1S/C22H23ClN2O/c1-14-7-9-17(10-8-14)22(26)25-24-13-19-6-4-5-18-11-15(2)16(3)12-20(18)21(19)23/h7-13H,4-6H2,1-3H3,(H,25,26)/b24-13+
InChIKeyWBSGZYCFLFINCY-ZMOGYAJESA-N
XLogP5.31
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.89
LogP ≤ 55.31
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]-4-methylbenzamide?
The IUPAC name of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide (CID 118715796) is N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C/C2=C(Cl)c3cc(C)c(C)cc3CCC2)cc1.
What is the InChIKey of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide?
The InChIKey is WBSGZYCFLFINCY-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H23ClN2O/c1-14-7-9-17(10-8-14)22(26)25-24-13-19-6-4-5-18-11-15(2)16(3)12-20(18)21(19)23/h7-13H,4-6H2,1-3H3,(H,25,26)/b24-13+.
What are the key properties of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide?
N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4-methylbenzamide has a molecular weight of 366.89 g/mol, XLogP of 5.31, 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]-4-methylbenzamide is sourced from PubChem (CID 118715796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).