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

C27H23N7O2 — CID 44621355

IUPACN-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
SMILESN#Cc1cccc(/C=N/NC(=O)CCCNc2ccc(C(=O)N/N=C/c3cccc(C#N)c3)cc2)c1
InChIInChI=1S/C27H23N7O2/c28-16-20-4-1-6-22(14-20)18-31-33-26(35)8-3-13-30-25-11-9-24(10-12-25)27(36)34-32-19-23-7-2-5-21(15-23)17-29/h1-2,4-7,9-12,14-15,18-19,30H,3,8,13H2,(H,33,35)(H,34,36)/b31-18+,32-19+
InChIKeyASAGDNKMKWHSSU-QCPYDNSOSA-N
MW477.53 g/mol
LogP3.54
Rot. Bonds10

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

N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide (PubChem CID 44621355) has the molecular formula C27H23N7O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
PubChem CID44621355
Molecular FormulaC27H23N7O2
Molecular Weight477.53 g/mol
Exact Mass477.19
IUPAC NameN-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide
SMILESN#Cc1cccc(/C=N/NC(=O)CCCNc2ccc(C(=O)N/N=C/c3cccc(C#N)c3)cc2)c1
InChIInChI=1S/C27H23N7O2/c28-16-20-4-1-6-22(14-20)18-31-33-26(35)8-3-13-30-25-11-9-24(10-12-25)27(36)34-32-19-23-7-2-5-21(15-23)17-29/h1-2,4-7,9-12,14-15,18-19,30H,3,8,13H2,(H,33,35)(H,34,36)/b31-18+,32-19+
InChIKeyASAGDNKMKWHSSU-QCPYDNSOSA-N
XLogP3.54
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.54
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'}

Analyze N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?
The IUPAC name of N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide (CID 44621355) is N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide.
What is the SMILES notation for N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?
The canonical SMILES for N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide is N#Cc1cccc(/C=N/NC(=O)CCCNc2ccc(C(=O)N/N=C/c3cccc(C#N)c3)cc2)c1.
What is the InChIKey of N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?
The InChIKey is ASAGDNKMKWHSSU-QCPYDNSOSA-N. The full InChI is InChI=1S/C27H23N7O2/c28-16-20-4-1-6-22(14-20)18-31-33-26(35)8-3-13-30-25-11-9-24(10-12-25)27(36)34-32-19-23-7-2-5-21(15-23)17-29/h1-2,4-7,9-12,14-15,18-19,30H,3,8,13H2,(H,33,35)(H,34,36)/b31-18+,32-19+.
What are the key properties of N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide?
N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide has a molecular weight of 477.53 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-cyanophenyl)methylideneamino]-4-[[4-[(2E)-2-[(3-cyanophenyl)methylidene]hydrazinyl]-4-oxobutyl]amino]benzamide is sourced from PubChem (CID 44621355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).