[2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium

C20H24N3O3+ — CID 6962358

IUPAC[2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium
SMILESCOC(=O)Nc1ccc2c(c1)N(C(=O)C[NH+](C)C)c1ccccc1CC2
InChIInChI=1S/C20H23N3O3/c1-22(2)13-19(24)23-17-7-5-4-6-14(17)8-9-15-10-11-16(12-18(15)23)21-20(25)26-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,21,25)/p+1
InChIKeyMGMKQXKQKZDMFY-UHFFFAOYSA-O
MW354.43 g/mol
LogP1.77
Rot. Bonds3

About [2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium

[2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium (PubChem CID 6962358) has the molecular formula C20H24N3O3+ and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium.

Molecular Properties

Compound Name[2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium
PubChem CID6962358
Molecular FormulaC20H24N3O3+
Molecular Weight354.43 g/mol
Exact Mass354.18
IUPAC Name[2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium
SMILESCOC(=O)Nc1ccc2c(c1)N(C(=O)C[NH+](C)C)c1ccccc1CC2
InChIInChI=1S/C20H23N3O3/c1-22(2)13-19(24)23-17-7-5-4-6-14(17)8-9-15-10-11-16(12-18(15)23)21-20(25)26-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,21,25)/p+1
InChIKeyMGMKQXKQKZDMFY-UHFFFAOYSA-O
XLogP1.77
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium with MolForge

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Related Compounds

methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 67877133
diethyl-[2-oxo-2-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethyl]azanium chloride
CID 110168296
dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate
CID 44655591
methyl N-[11-(3-morpholin-4-ium-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 5048652
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-(methylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 24746863
[1-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-1-oxopropan-2-yl]-dimethylazanium chloride
CID 110167570
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-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 19897368
ethyl N-[11-[2-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 127027107
propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 110168297

Frequently Asked Questions

What is the IUPAC name of [2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium?
The IUPAC name of [2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium (CID 6962358) is [2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium.
What is the SMILES notation for [2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium?
The canonical SMILES for [2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium is COC(=O)Nc1ccc2c(c1)N(C(=O)C[NH+](C)C)c1ccccc1CC2.
What is the InChIKey of [2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium?
The InChIKey is MGMKQXKQKZDMFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O3/c1-22(2)13-19(24)23-17-7-5-4-6-14(17)8-9-15-10-11-16(12-18(15)23)21-20(25)26-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,21,25)/p+1.
What are the key properties of [2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium?
[2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium has a molecular weight of 354.43 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 6962358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).