N'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide

C18H18ClN3O — CID 169368429

IUPACN'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide
SMILESCC(=O)N1c2ccccc2CCc2ccc(/N=C(/N)CCl)cc21
InChIInChI=1S/C18H18ClN3O/c1-12(23)22-16-5-3-2-4-13(16)6-7-14-8-9-15(10-17(14)22)21-18(20)11-19/h2-5,8-10H,6-7,11H2,1H3,(H2,20,21)
InChIKeyLFZPZWYWHPFNHI-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.70
Rot. Bonds2

About N'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide

N'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide (PubChem CID 169368429) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is N'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide
PubChem CID169368429
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC NameN'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide
SMILESCC(=O)N1c2ccccc2CCc2ccc(/N=C(/N)CCl)cc21
InChIInChI=1S/C18H18ClN3O/c1-12(23)22-16-5-3-2-4-13(16)6-7-14-8-9-15(10-17(14)22)21-18(20)11-19/h2-5,8-10H,6-7,11H2,1H3,(H2,20,21)
InChIKeyLFZPZWYWHPFNHI-UHFFFAOYSA-N
XLogP3.70
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide 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'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide?
The IUPAC name of N'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide (CID 169368429) is N'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide.
What is the SMILES notation for N'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide?
The canonical SMILES for N'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide is CC(=O)N1c2ccccc2CCc2ccc(/N=C(/N)CCl)cc21.
What is the InChIKey of N'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide?
The InChIKey is LFZPZWYWHPFNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-12(23)22-16-5-3-2-4-13(16)6-7-14-8-9-15(10-17(14)22)21-18(20)11-19/h2-5,8-10H,6-7,11H2,1H3,(H2,20,21).
What are the key properties of N'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide?
N'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide has a molecular weight of 327.82 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)-2-chloroethanimidamide is sourced from PubChem (CID 169368429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).