N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide

C29H32N4O7 — CID 98102295

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
SMILESCOc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CC(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C29H32N4O7/c1-37-23-11-7-22(8-12-23)32-29(36)19-40-24-9-4-21(5-10-24)18-31-33-28(35)17-27(34)30-15-14-20-6-13-25(38-2)26(16-20)39-3/h4-13,16,18H,14-15,17,19H2,1-3H3,(H,30,34)(H,32,36)(H,33,35)/b31-18+
InChIKeyKAKRCKCJRFHDHE-FDAWAROLSA-N
MW548.60 g/mol
LogP2.93
Rot. Bonds14

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide (PubChem CID 98102295) has the molecular formula C29H32N4O7 and a molecular weight of 548.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
PubChem CID98102295
Molecular FormulaC29H32N4O7
Molecular Weight548.60 g/mol
Exact Mass548.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
SMILESCOc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CC(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C29H32N4O7/c1-37-23-11-7-22(8-12-23)32-29(36)19-40-24-9-4-21(5-10-24)18-31-33-28(35)17-27(34)30-15-14-20-6-13-25(38-2)26(16-20)39-3/h4-13,16,18H,14-15,17,19H2,1-3H3,(H,30,34)(H,32,36)(H,33,35)/b31-18+
InChIKeyKAKRCKCJRFHDHE-FDAWAROLSA-N
XLogP2.93
TPSA136.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide
CID 94832225
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126161113
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]oxamide
CID 8900282
N-benzyl-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 94832235
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126158019
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
N'-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94832214
2-[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 5429334
N'-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 94832376
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126274895
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 168534931
4-methoxy-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 92850497

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide (CID 98102295) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide is COc1ccc(NC(=O)COc2ccc(/C=N/NC(=O)CC(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide?
The InChIKey is KAKRCKCJRFHDHE-FDAWAROLSA-N. The full InChI is InChI=1S/C29H32N4O7/c1-37-23-11-7-22(8-12-23)32-29(36)19-40-24-9-4-21(5-10-24)18-31-33-28(35)17-27(34)30-15-14-20-6-13-25(38-2)26(16-20)39-3/h4-13,16,18H,14-15,17,19H2,1-3H3,(H,30,34)(H,32,36)(H,33,35)/b31-18+.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide has a molecular weight of 548.60 g/mol, XLogP of 2.93, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide is sourced from PubChem (CID 98102295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).