(E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride

C22H26Cl2N2O2 — CID 155367599

IUPAC(E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride
SMILESCN(C/C=C/C(=O)O)CCCN1C2=CC(Cl)=CCC2=CCc2ccccc21.Cl
InChIInChI=1S/C22H25ClN2O2.ClH/c1-24(13-4-8-22(26)27)14-5-15-25-20-7-3-2-6-17(20)9-10-18-11-12-19(23)16-21(18)25;/h2-4,6-8,10,12,16H,5,9,11,13-15H2,1H3,(H,26,27);1H/b8-4+;
InChIKeySHRSZJIEFDZKKX-ZFXMFRGYSA-N
MW421.37 g/mol
LogP4.77
Rot. Bonds7

About (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride

(E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride (PubChem CID 155367599) has the molecular formula C22H26Cl2N2O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride
PubChem CID155367599
Molecular FormulaC22H26Cl2N2O2
Molecular Weight421.37 g/mol
Exact Mass420.14
IUPAC Name(E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride
SMILESCN(C/C=C/C(=O)O)CCCN1C2=CC(Cl)=CCC2=CCc2ccccc21.Cl
InChIInChI=1S/C22H25ClN2O2.ClH/c1-24(13-4-8-22(26)27)14-5-15-25-20-7-3-2-6-17(20)9-10-18-11-12-19(23)16-21(18)25;/h2-4,6-8,10,12,16H,5,9,11,13-15H2,1H3,(H,26,27);1H/b8-4+;
InChIKeySHRSZJIEFDZKKX-ZFXMFRGYSA-N
XLogP4.77
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride 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 (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride?
The IUPAC name of (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride (CID 155367599) is (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride is CN(C/C=C/C(=O)O)CCCN1C2=CC(Cl)=CCC2=CCc2ccccc21.Cl.
What is the InChIKey of (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride?
The InChIKey is SHRSZJIEFDZKKX-ZFXMFRGYSA-N. The full InChI is InChI=1S/C22H25ClN2O2.ClH/c1-24(13-4-8-22(26)27)14-5-15-25-20-7-3-2-6-17(20)9-10-18-11-12-19(23)16-21(18)25;/h2-4,6-8,10,12,16H,5,9,11,13-15H2,1H3,(H,26,27);1H/b8-4+;.
What are the key properties of (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride?
(E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride has a molecular weight of 421.37 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(9-chloro-5,7-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]but-2-enoic acid;hydrochloride is sourced from PubChem (CID 155367599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).