4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide

C22H29N3O4 — CID 134130964

IUPAC4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(OCCN(C)C)cc2)ccc1OC(C)C
InChIInChI=1S/C22H29N3O4/c1-16(2)29-20-11-6-17(14-21(20)27-5)15-23-24-22(26)18-7-9-19(10-8-18)28-13-12-25(3)4/h6-11,14-16H,12-13H2,1-5H3,(H,24,26)/b23-15+
InChIKeyLSQWEWGKTJZRME-HZHRSRAPSA-N
MW399.49 g/mol
LogP3.19
Rot. Bonds10

About 4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide

4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide (PubChem CID 134130964) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide
PubChem CID134130964
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(OCCN(C)C)cc2)ccc1OC(C)C
InChIInChI=1S/C22H29N3O4/c1-16(2)29-20-11-6-17(14-21(20)27-5)15-23-24-22(26)18-7-9-19(10-8-18)28-13-12-25(3)4/h6-11,14-16H,12-13H2,1-5H3,(H,24,26)/b23-15+
InChIKeyLSQWEWGKTJZRME-HZHRSRAPSA-N
XLogP3.19
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Itopride
CID 3792
N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5503194
4-(benzyloxy)-N'-[(E)-phenylmethylidene]benzohydrazide
CID 9598505
3,4-Dimethoxy-N'-(2-methyl-3-phenyl-2-propenylidene)benzohydrazide
CID 5411894
Benzoic (4-hydroxy-3-methoxybenzylidene)hydrazide
CID 135437609
4-Methoxybenzoic benzylidenehydrazide
CID 9562118
2-[(E)-{2-[(3,4-dimethoxyphenyl)carbonyl]hydrazinylidene}methyl]benzoic acid
CID 6906996
N'-(4-(benzyloxy)-3-methoxybenzylidene)benzo[d][1,3]dioxole-5-carbohydrazide
CID 9618971
(Z)-N'-((3E,5E)-6-phenylhexa-3,5-dien-2-ylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 5920278
3,4-dimethoxy-N-[(E)-1-phenylbutylideneamino]benzamide
CID 5979198
4-{(E)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)hydrazinylidene]methyl}benzoic acid
CID 6883104
N'-[(E)-(3-hydroxyphenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883303

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide (CID 134130964) is 4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccc(OCCN(C)C)cc2)ccc1OC(C)C.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide?
The InChIKey is LSQWEWGKTJZRME-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-16(2)29-20-11-6-17(14-21(20)27-5)15-23-24-22(26)18-7-9-19(10-8-18)28-13-12-25(3)4/h6-11,14-16H,12-13H2,1-5H3,(H,24,26)/b23-15+.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide?
4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide has a molecular weight of 399.49 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 134130964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).