ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

C21H23N3O4 — CID 19897368

IUPACethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CNCC=O)c1ccccc1CC2
InChIInChI=1S/C21H23N3O4/c1-2-28-21(27)23-17-10-9-16-8-7-15-5-3-4-6-18(15)24(19(16)13-17)20(26)14-22-11-12-25/h3-6,9-10,12-13,22H,2,7-8,11,14H2,1H3,(H,23,27)
InChIKeyHDCJTFJDGUPJFN-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.81
Rot. Bonds6

About ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 19897368) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID19897368
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nameethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CNCC=O)c1ccccc1CC2
InChIInChI=1S/C21H23N3O4/c1-2-28-21(27)23-17-10-9-16-8-7-15-5-3-4-6-18(15)24(19(16)13-17)20(26)14-22-11-12-25/h3-6,9-10,12-13,22H,2,7-8,11,14H2,1H3,(H,23,27)
InChIKeyHDCJTFJDGUPJFN-UHFFFAOYSA-N
XLogP2.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[11-[2-(methylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 24746863
ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
CID 2875816
ethyl N-(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)carbamate
CID 110168366
ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 127040386
ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 127027107
[3-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-oxopropyl]-(2-hydroxyethyl)azanium chloride
CID 110169264
ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 1129898
[1-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-1-oxopropan-2-yl]-dimethylazanium chloride
CID 110167570
ethyl N-[11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]carbamate
CID 110169281
ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate
CID 3077232
propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 2834081
[2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium
CID 6962358

Frequently Asked Questions

What is the IUPAC name of ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 19897368) is ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)N(C(=O)CNCC=O)c1ccccc1CC2.
What is the InChIKey of ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is HDCJTFJDGUPJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-2-28-21(27)23-17-10-9-16-8-7-15-5-3-4-6-18(15)24(19(16)13-17)20(26)14-22-11-12-25/h3-6,9-10,12-13,22H,2,7-8,11,14H2,1H3,(H,23,27).
What are the key properties of ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 381.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 19897368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).