3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide

C21H25N3O5 — CID 94833106

IUPAC3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)NC(C)C)cc2)cc1OC
InChIInChI=1S/C21H25N3O5/c1-14(2)23-20(25)13-29-17-8-5-15(6-9-17)12-22-24-21(26)16-7-10-18(27-3)19(11-16)28-4/h5-12,14H,13H2,1-4H3,(H,23,25)(H,24,26)/b22-12+
InChIKeyYPEHQQHOZUAUGM-WSDLNYQXSA-N
MW399.45 g/mol
LogP2.37
Rot. Bonds9

About 3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide

3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide (PubChem CID 94833106) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide
PubChem CID94833106
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide
SMILESCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)NC(C)C)cc2)cc1OC
InChIInChI=1S/C21H25N3O5/c1-14(2)23-20(25)13-29-17-8-5-15(6-9-17)12-22-24-21(26)16-7-10-18(27-3)19(11-16)28-4/h5-12,14H,13H2,1-4H3,(H,23,25)(H,24,26)/b22-12+
InChIKeyYPEHQQHOZUAUGM-WSDLNYQXSA-N
XLogP2.37
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
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

N-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126322296
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide
CID 94832225
2-[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126327597
3,4-dimethoxy-N-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]benzamide
CID 5000951
3,4-dimethoxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6305371
4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide
CID 126117645
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
N-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-4-methoxybenzamide
CID 6874443
[4-[[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 5016034
3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4023456
N'-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-propan-2-ylpropanediamide
CID 94863681
N-[(E)-(4-tert-butylphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 6906719

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide (CID 94833106) is 3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide is COc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)NC(C)C)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is YPEHQQHOZUAUGM-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-14(2)23-20(25)13-29-17-8-5-15(6-9-17)12-22-24-21(26)16-7-10-18(27-3)19(11-16)28-4/h5-12,14H,13H2,1-4H3,(H,23,25)(H,24,26)/b22-12+.
What are the key properties of 3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide?
3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 399.45 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 94833106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).