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

C19H21N3O3 — CID 798455

IUPACethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CN)c1ccccc1CC2
InChIInChI=1S/C19H21N3O3/c1-2-25-19(24)21-15-10-9-14-8-7-13-5-3-4-6-16(13)22(17(14)11-15)18(23)12-20/h3-6,9-11H,2,7-8,12,20H2,1H3,(H,21,24)
InChIKeyHJGLLZCKMKRCLO-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.98
Rot. Bonds3

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

ethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 798455) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is ethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID798455
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nameethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CN)c1ccccc1CC2
InChIInChI=1S/C19H21N3O3/c1-2-25-19(24)21-15-10-9-14-8-7-13-5-3-4-6-16(13)22(17(14)11-15)18(23)12-20/h3-6,9-11H,2,7-8,12,20H2,1H3,(H,21,24)
InChIKeyHJGLLZCKMKRCLO-UHFFFAOYSA-N
XLogP2.98
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tiracizine
CID 71264
Tiracizine hydrochloride
CID 107750
Ethanone, 1-(3-amino-10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)-, hydrochloride (1:1)
CID 2876206
Carbamic acid, (10,11-dihydro-5-(3-(4-morpholinyl)-1-oxopropyl)-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester
CID 1129899
ethyl (5-(diethylglycyl)-10,11-dihydro-5H-dibenzo(b,f)azepin-3-yl)carbamate
CID 969470
4-acetyl-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2862158
ethoxy-N-[5-(2-piperidylacetyl)(10H,11H-dibenzo[b,f]azepin-3-yl)]carboxamide
CID 1129891
Carbamic acid, (10,11-dihydro-5-(3-(4-(2-hydroxyethyl)-1-piperazinyl)-1-oxopropyl)-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester, monohydrochloride
CID 3064800
Carbamic acid, (5-(3-(diethylamino)-1-oxopropyl)-10,11-dihydro-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester
CID 1129900
Carbamic acid, (5-((ethylamino)acetyl)-10,11-dihydro-5H-dibenz(b,f)azepin-3-yl)-, ethyl ester
CID 1645708
N-(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)propanamide
CID 773625
ethyl (5-(2-morpholinoacetyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)carbamate
CID 1069342

Frequently Asked Questions

What is the IUPAC name of ethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of ethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 798455) is ethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for ethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN)c1ccccc1CC2.
What is the InChIKey of ethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is HJGLLZCKMKRCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-2-25-19(24)21-15-10-9-14-8-7-13-5-3-4-6-16(13)22(17(14)11-15)18(23)12-20/h3-6,9-11H,2,7-8,12,20H2,1H3,(H,21,24).
What are the key properties of ethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
ethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 339.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 798455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).