4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide

C28H31N3O4 — CID 5029534

IUPAC4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESCCOc1cc(C=NNC(=O)c2ccc(NC(C)=O)cc2)ccc1OCc1c(C)cc(C)cc1C
InChIInChI=1S/C28H31N3O4/c1-6-34-27-15-22(7-12-26(27)35-17-25-19(3)13-18(2)14-20(25)4)16-29-31-28(33)23-8-10-24(11-9-23)30-21(5)32/h7-16H,6,17H2,1-5H3,(H,30,32)(H,31,33)
InChIKeyAQWJXRRHXVTWET-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.31
Rot. Bonds9

About 4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide

4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 5029534) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID5029534
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESCCOc1cc(C=NNC(=O)c2ccc(NC(C)=O)cc2)ccc1OCc1c(C)cc(C)cc1C
InChIInChI=1S/C28H31N3O4/c1-6-34-27-15-22(7-12-26(27)35-17-25-19(3)13-18(2)14-20(25)4)16-29-31-28(33)23-8-10-24(11-9-23)30-21(5)32/h7-16H,6,17H2,1-5H3,(H,30,32)(H,31,33)
InChIKeyAQWJXRRHXVTWET-UHFFFAOYSA-N
XLogP5.31
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.31
H-Bond Donors ≤ 52
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

4-acetamido-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 5126030
4-ethoxy-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29148864
N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 110509381
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126308611
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
3,4-diethoxy-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137068274
N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126270249
N-[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110509384
ethyl 2-[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 92659149
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 9359209
4-chloro-N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 110340066
N-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 112537989

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide (CID 5029534) is 4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide is CCOc1cc(C=NNC(=O)c2ccc(NC(C)=O)cc2)ccc1OCc1c(C)cc(C)cc1C.
What is the InChIKey of 4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is AQWJXRRHXVTWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-6-34-27-15-22(7-12-26(27)35-17-25-19(3)13-18(2)14-20(25)4)16-29-31-28(33)23-8-10-24(11-9-23)30-21(5)32/h7-16H,6,17H2,1-5H3,(H,30,32)(H,31,33).
What are the key properties of 4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide?
4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 473.57 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 5029534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).