3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

C26H27N3O7 — CID 6886720

IUPAC3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccccc1NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H27N3O7/c1-32-20-11-10-16(12-22(20)34-3)25(30)28-19-9-7-6-8-18(19)26(31)29-27-15-17-13-23(35-4)24(36-5)14-21(17)33-2/h6-15H,1-5H3,(H,28,30)(H,29,31)/b27-15+
InChIKeyIHYWJVJHYHVCBY-JFLMPSFJSA-N
MW493.52 g/mol
LogP3.75
Rot. Bonds10

About 3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 6886720) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID6886720
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccccc1NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H27N3O7/c1-32-20-11-10-16(12-22(20)34-3)25(30)28-19-9-7-6-8-18(19)26(31)29-27-15-17-13-23(35-4)24(36-5)14-21(17)33-2/h6-15H,1-5H3,(H,28,30)(H,29,31)/b27-15+
InChIKeyIHYWJVJHYHVCBY-JFLMPSFJSA-N
XLogP3.75
TPSA116.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-[[(2,5-dimethylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66638397
N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 136648311
2-[(3,4-dimethoxybenzoyl)amino]-4,5-dimethoxy-N-[(E)-(2-methylphenyl)methylideneamino]benzamide
CID 23107796
2-chloro-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6871464
N-(2-acetylphenyl)-3,4-dimethoxybenzamide
CID 17394178
3-hydroxy-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6911462
3,4-dimethoxy-N-[2-[[[3-[3-(trifluoromethyl)phenoxy]phenyl]methylideneamino]carbamoyl]phenyl]benzamide
CID 66637894
4-phenyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3501852
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide
CID 135479229
N-[2-[[(Z)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 137101903
[4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126005993
[4-bromo-2-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126007217

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (CID 6886720) is 3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccccc1NC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is IHYWJVJHYHVCBY-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-32-20-11-10-16(12-22(20)34-3)25(30)28-19-9-7-6-8-18(19)26(31)29-27-15-17-13-23(35-4)24(36-5)14-21(17)33-2/h6-15H,1-5H3,(H,28,30)(H,29,31)/b27-15+.
What are the key properties of 3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 493.52 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 6886720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).