propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride

C22H28ClN3O4 — CID 2834081

IUPACpropan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
SMILESCC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CNCCO)c1ccccc1CC2.Cl
InChIInChI=1S/C22H27N3O4.ClH/c1-15(2)29-22(28)24-18-10-9-17-8-7-16-5-3-4-6-19(16)25(20(17)13-18)21(27)14-23-11-12-26;/h3-6,9-10,13,15,23,26H,7-8,11-12,14H2,1-2H3,(H,24,28);1H
InChIKeyPYKWQSYWIBJDFU-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.41
Rot. Bonds6

About propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride

propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride (PubChem CID 2834081) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
PubChem CID2834081
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Namepropan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
SMILESCC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CNCCO)c1ccccc1CC2.Cl
InChIInChI=1S/C22H27N3O4.ClH/c1-15(2)29-22(28)24-18-10-9-17-8-7-16-5-3-4-6-19(16)25(20(17)13-18)21(27)14-23-11-12-26;/h3-6,9-10,13,15,23,26H,7-8,11-12,14H2,1-2H3,(H,24,28);1H
InChIKeyPYKWQSYWIBJDFU-UHFFFAOYSA-N
XLogP3.41
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;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 propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride?
The IUPAC name of propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride (CID 2834081) is propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride.
What is the SMILES notation for propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride?
The canonical SMILES for propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride is CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CNCCO)c1ccccc1CC2.Cl.
What is the InChIKey of propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride?
The InChIKey is PYKWQSYWIBJDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4.ClH/c1-15(2)29-22(28)24-18-10-9-17-8-7-16-5-3-4-6-19(16)25(20(17)13-18)21(27)14-23-11-12-26;/h3-6,9-10,13,15,23,26H,7-8,11-12,14H2,1-2H3,(H,24,28);1H.
What are the key properties of propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride?
propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride has a molecular weight of 433.94 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 2834081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).