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

C24H27ClN2O4 — CID 118715798

IUPACN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/C2=C(Cl)c3cc(C)c(C)cc3CCC2)cc(OC)c1OC
InChIInChI=1S/C24H27ClN2O4/c1-14-9-16-7-6-8-17(22(25)19(16)10-15(14)2)13-26-27-24(28)18-11-20(29-3)23(31-5)21(12-18)30-4/h9-13H,6-8H2,1-5H3,(H,27,28)/b26-13+
InChIKeyRUXXDWCHRZKKMF-LGJNPRDNSA-N
MW442.94 g/mol
LogP5.03
Rot. Bonds6

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

N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3,4,5-trimethoxybenzamide (PubChem CID 118715798) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3,4,5-trimethoxybenzamide
PubChem CID118715798
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC NameN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/C2=C(Cl)c3cc(C)c(C)cc3CCC2)cc(OC)c1OC
InChIInChI=1S/C24H27ClN2O4/c1-14-9-16-7-6-8-17(22(25)19(16)10-15(14)2)13-26-27-24(28)18-11-20(29-3)23(31-5)21(12-18)30-4/h9-13H,6-8H2,1-5H3,(H,27,28)/b26-13+
InChIKeyRUXXDWCHRZKKMF-LGJNPRDNSA-N
XLogP5.03
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.94
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 118715804
5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
CID 118715777
3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide
CID 5031020
4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 135738409
3,4,5-trimethoxy-N-(propylideneamino)benzamide
CID 3317143
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 6907854
N-[(2,4-dimethoxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 2592580
3,4-dimethoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 5335848
N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 3624333
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 135710501
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6321940

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]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3,4,5-trimethoxybenzamide (CID 118715798) is N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N/N=C/C2=C(Cl)c3cc(C)c(C)cc3CCC2)cc(OC)c1OC.
What is the InChIKey of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3,4,5-trimethoxybenzamide?
The InChIKey is RUXXDWCHRZKKMF-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-14-9-16-7-6-8-17(22(25)19(16)10-15(14)2)13-26-27-24(28)18-11-20(29-3)23(31-5)21(12-18)30-4/h9-13H,6-8H2,1-5H3,(H,27,28)/b26-13+.
What are the key properties of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3,4,5-trimethoxybenzamide?
N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-3,4,5-trimethoxybenzamide has a molecular weight of 442.94 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 118715798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).