N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide

C27H29N5O4 — CID 89119419

IUPACN-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
SMILESCOc1cccc(/C=N/NC(=O)CCCNc2ccc(C(=O)N/N=C/c3cccc(OC)c3)cc2)c1
InChIInChI=1S/C27H29N5O4/c1-35-24-8-3-6-20(16-24)18-29-31-26(33)10-5-15-28-23-13-11-22(12-14-23)27(34)32-30-19-21-7-4-9-25(17-21)36-2/h3-4,6-9,11-14,16-19,28H,5,10,15H2,1-2H3,(H,31,33)(H,32,34)/b29-18+,30-19+
InChIKeyHIVQHBUQFYUIEQ-ZZASANORSA-N
MW487.56 g/mol
LogP3.81
Rot. Bonds12

About N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide

N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide (PubChem CID 89119419) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
PubChem CID89119419
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC NameN-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
SMILESCOc1cccc(/C=N/NC(=O)CCCNc2ccc(C(=O)N/N=C/c3cccc(OC)c3)cc2)c1
InChIInChI=1S/C27H29N5O4/c1-35-24-8-3-6-20(16-24)18-29-31-26(33)10-5-15-28-23-13-11-22(12-14-23)27(34)32-30-19-21-7-4-9-25(17-21)36-2/h3-4,6-9,11-14,16-19,28H,5,10,15H2,1-2H3,(H,31,33)(H,32,34)/b29-18+,30-19+
InChIKeyHIVQHBUQFYUIEQ-ZZASANORSA-N
XLogP3.81
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(3-methoxyphenyl)methylideneamino]-4-[[4-[2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 68900901
N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-[[3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]amino]benzamide
CID 143915664
N-[[3-(dimethylamino)phenyl]methylideneamino]-4-[[4-[2-[[3-(dimethylamino)phenyl]methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 68905297
N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(4-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 44621289
N-[(3-methoxyphenyl)methylideneamino]-4-(methylamino)benzamide
CID 75306201
N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
CID 44621355
4-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 139088138
4-[(4-fluorobenzoyl)amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 86809552
4-bromo-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 6907430
4-(4-methoxyanilino)-N-[(4-methoxyphenyl)methylideneamino]butanamide
CID 3489457
N-[(E)-(3,5-dimethylphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3,5-dimethylphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide;ethane
CID 143915628
N-[(3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 689442

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?
The IUPAC name of N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide (CID 89119419) is N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide.
What is the SMILES notation for N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?
The canonical SMILES for N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide is COc1cccc(/C=N/NC(=O)CCCNc2ccc(C(=O)N/N=C/c3cccc(OC)c3)cc2)c1.
What is the InChIKey of N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?
The InChIKey is HIVQHBUQFYUIEQ-ZZASANORSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-35-24-8-3-6-20(16-24)18-29-31-26(33)10-5-15-28-23-13-11-22(12-14-23)27(34)32-30-19-21-7-4-9-25(17-21)36-2/h3-4,6-9,11-14,16-19,28H,5,10,15H2,1-2H3,(H,31,33)(H,32,34)/b29-18+,30-19+.
What are the key properties of N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?
N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide has a molecular weight of 487.56 g/mol, XLogP of 3.81, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxyphenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide is sourced from PubChem (CID 89119419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).