3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide

C23H23Cl2N3O — CID 87613606

IUPAC3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide
SMILESNC(=O)CC(c1ccc(N=C=NC2CC3CCC2C3)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H23Cl2N3O/c24-17-5-8-19(21(25)11-17)20(12-23(26)29)15-3-6-18(7-4-15)27-13-28-22-10-14-1-2-16(22)9-14/h3-8,11,14,16,20,22H,1-2,9-10,12H2,(H2,26,29)
InChIKeyQYIMGIZHJWLBGO-UHFFFAOYSA-N
MW428.36 g/mol
LogP5.99
Rot. Bonds6

About 3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide

3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide (PubChem CID 87613606) has the molecular formula C23H23Cl2N3O and a molecular weight of 428.36 g/mol. Its IUPAC name is 3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide
PubChem CID87613606
Molecular FormulaC23H23Cl2N3O
Molecular Weight428.36 g/mol
Exact Mass427.12
IUPAC Name3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide
SMILESNC(=O)CC(c1ccc(N=C=NC2CC3CCC2C3)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H23Cl2N3O/c24-17-5-8-19(21(25)11-17)20(12-23(26)29)15-3-6-18(7-4-15)27-13-28-22-10-14-1-2-16(22)9-14/h3-8,11,14,16,20,22H,1-2,9-10,12H2,(H2,26,29)
InChIKeyQYIMGIZHJWLBGO-UHFFFAOYSA-N
XLogP5.99
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide 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 3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide?
The IUPAC name of 3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide (CID 87613606) is 3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide.
What is the SMILES notation for 3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide?
The canonical SMILES for 3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide is NC(=O)CC(c1ccc(N=C=NC2CC3CCC2C3)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide?
The InChIKey is QYIMGIZHJWLBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O/c24-17-5-8-19(21(25)11-17)20(12-23(26)29)15-3-6-18(7-4-15)27-13-28-22-10-14-1-2-16(22)9-14/h3-8,11,14,16,20,22H,1-2,9-10,12H2,(H2,26,29).
What are the key properties of 3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide?
3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide has a molecular weight of 428.36 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bicyclo[2.2.1]heptanyliminomethylideneamino)phenyl]-3-(2,4-dichlorophenyl)propanamide is sourced from PubChem (CID 87613606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).