[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride

C22H28ClN3O3 — CID 6602785

IUPAC[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride
SMILESCOC1Cc2ccccc2N(C(=O)N2CCN(CCO)CC2)c2ccccc21.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-28-21-16-17-6-2-4-8-19(17)25(20-9-5-3-7-18(20)21)22(27)24-12-10-23(11-13-24)14-15-26;/h2-9,21,26H,10-16H2,1H3;1H
InChIKeyRGINXUAHRNIMOK-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.22
Rot. Bonds3

About [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride

[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride (PubChem CID 6602785) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride
PubChem CID6602785
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride
SMILESCOC1Cc2ccccc2N(C(=O)N2CCN(CCO)CC2)c2ccccc21.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-28-21-16-17-6-2-4-8-19(17)25(20-9-5-3-7-18(20)21)22(27)24-12-10-23(11-13-24)14-15-26;/h2-9,21,26H,10-16H2,1H3;1H
InChIKeyRGINXUAHRNIMOK-UHFFFAOYSA-N
XLogP3.22
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(5-hydroxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-piperidin-1-ylmethanone
CID 70515285
5-ethoxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 2847675
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
1-[(2S)-2-(4-propylpiperazine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 92710234
4-methoxy-1-methyl-3,4-dihydro-2H-quinoline
CID 15531030
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108
1-(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110709451
propan-2-yl (2S)-2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]propanoate
CID 130324433
(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate
CID 10221863
1-(4-ethylpiperazin-1-yl)-3-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 109017603
(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 2-chlorobenzoate
CID 10222152
4-(2-hydroxyethyl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 43393054

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride?
The IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride (CID 6602785) is [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride?
The canonical SMILES for [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride is COC1Cc2ccccc2N(C(=O)N2CCN(CCO)CC2)c2ccccc21.Cl.
What is the InChIKey of [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride?
The InChIKey is RGINXUAHRNIMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-28-21-16-17-6-2-4-8-19(17)25(20-9-5-3-7-18(20)21)22(27)24-12-10-23(11-13-24)14-15-26;/h2-9,21,26H,10-16H2,1H3;1H.
What are the key properties of [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride?
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperazin-1-yl]-(5-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone;hydrochloride is sourced from PubChem (CID 6602785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).