2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide

C15H19Cl2N3O — CID 5338350

IUPAC2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCCCCC1)N/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2N3O/c16-13-6-5-12(9-14(13)17)10-18-19-15(21)11-20-7-3-1-2-4-8-20/h5-6,9-10H,1-4,7-8,11H2,(H,19,21)/b18-10+
InChIKeyHMYOZFJZWAGUPM-VCHYOVAHSA-N
MW328.24 g/mol
LogP3.32
Rot. Bonds4

About 2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide

2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide (PubChem CID 5338350) has the molecular formula C15H19Cl2N3O and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
PubChem CID5338350
Molecular FormulaC15H19Cl2N3O
Molecular Weight328.24 g/mol
Exact Mass327.09
IUPAC Name2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCCCCC1)N/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2N3O/c16-13-6-5-12(9-14(13)17)10-18-19-15(21)11-20-7-3-1-2-4-8-20/h5-6,9-10H,1-4,7-8,11H2,(H,19,21)/b18-10+
InChIKeyHMYOZFJZWAGUPM-VCHYOVAHSA-N
XLogP3.32
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide 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 2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide (CID 5338350) is 2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide is O=C(CN1CCCCCC1)N/N=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide?
The InChIKey is HMYOZFJZWAGUPM-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H19Cl2N3O/c16-13-6-5-12(9-14(13)17)10-18-19-15(21)11-20-7-3-1-2-4-8-20/h5-6,9-10H,1-4,7-8,11H2,(H,19,21)/b18-10+.
What are the key properties of 2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide?
2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide has a molecular weight of 328.24 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 5338350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).