ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate

C20H19ClN2O3 — CID 3136468

IUPACethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CCCl)c1ccccc1C=C2
InChIInChI=1S/C20H19ClN2O3/c1-2-26-20(25)22-16-10-9-15-8-7-14-5-3-4-6-17(14)23(18(15)13-16)19(24)11-12-21/h3-10,13H,2,11-12H2,1H3,(H,22,25)
InChIKeyZNYTWVQXLLGWKX-UHFFFAOYSA-N
MW370.84 g/mol
LogP5.03
Rot. Bonds4

About ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate

ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 3136468) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate
PubChem CID3136468
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Nameethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CCCl)c1ccccc1C=C2
InChIInChI=1S/C20H19ClN2O3/c1-2-26-20(25)22-16-10-9-15-8-7-14-5-3-4-6-17(14)23(18(15)13-16)19(24)11-12-21/h3-10,13H,2,11-12H2,1H3,(H,22,25)
InChIKeyZNYTWVQXLLGWKX-UHFFFAOYSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.84
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate
CID 3077232
ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
CID 2875816
[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride
CID 43834221
ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 1129898
[3-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-oxopropyl]-(2-hydroxyethyl)azanium chloride
CID 110169264
ethyl N-(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)carbamate
CID 110168366
ethyl N-[10-[3-(4-methylpiperazin-1-yl)propanoyl]phenothiazin-2-yl]carbamate
CID 1393092
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-(methylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 24746863
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
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-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]carbamate
CID 110169281

Frequently Asked Questions

What is the IUPAC name of ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate (CID 3136468) is ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCCl)c1ccccc1C=C2.
What is the InChIKey of ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is ZNYTWVQXLLGWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-2-26-20(25)22-16-10-9-15-8-7-14-5-3-4-6-17(14)23(18(15)13-16)19(24)11-12-21/h3-10,13H,2,11-12H2,1H3,(H,22,25).
What are the key properties of ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate?
ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 370.84 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[11-(3-chloropropanoyl)benzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 3136468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).