ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate

C21H23N3O3 — CID 3077232

IUPACethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate
SMILESCCNCC(=O)N1c2ccccc2C=Cc2ccc(NC(=O)OCC)cc21
InChIInChI=1S/C21H23N3O3/c1-3-22-14-20(25)24-18-8-6-5-7-15(18)9-10-16-11-12-17(13-19(16)24)23-21(26)27-4-2/h5-13,22H,3-4,14H2,1-2H3,(H,23,26)
InChIKeyWORZJDCFVXQUGR-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.01
Rot. Bonds5

About ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate

ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 3077232) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate
PubChem CID3077232
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nameethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate
SMILESCCNCC(=O)N1c2ccccc2C=Cc2ccc(NC(=O)OCC)cc21
InChIInChI=1S/C21H23N3O3/c1-3-22-14-20(25)24-18-8-6-5-7-15(18)9-10-16-11-12-17(13-19(16)24)23-21(26)27-4-2/h5-13,22H,3-4,14H2,1-2H3,(H,23,26)
InChIKeyWORZJDCFVXQUGR-UHFFFAOYSA-N
XLogP4.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate
CID 3136468
ethyl N-[11-[2-(2-oxoethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 19897368
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-(2,5-dioxopyrrol-1-yl)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 127027107
ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 127040386
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
[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
ethyl N-[11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]carbamate
CID 110169281
[1-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-1-oxopropan-2-yl]-dimethylazanium chloride
CID 110167570

Frequently Asked Questions

What is the IUPAC name of ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate (CID 3077232) is ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate is CCNCC(=O)N1c2ccccc2C=Cc2ccc(NC(=O)OCC)cc21.
What is the InChIKey of ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is WORZJDCFVXQUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-22-14-20(25)24-18-8-6-5-7-15(18)9-10-16-11-12-17(13-19(16)24)23-21(26)27-4-2/h5-13,22H,3-4,14H2,1-2H3,(H,23,26).
What are the key properties of ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate?
ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 365.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 3077232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).