ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

C25H31N3O3 — CID 1129898

IUPACethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCCCC1)c1ccccc1CC2
InChIInChI=1S/C25H31N3O3/c1-2-31-25(30)26-21-13-12-20-11-10-19-8-4-5-9-22(19)28(23(20)18-21)24(29)14-17-27-15-6-3-7-16-27/h4-5,8-9,12-13,18H,2-3,6-7,10-11,14-17H2,1H3,(H,26,30)
InChIKeyJGWVBMHOYLTWLC-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.89
Rot. Bonds5

About ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 1129898) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID1129898
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nameethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCCCC1)c1ccccc1CC2
InChIInChI=1S/C25H31N3O3/c1-2-31-25(30)26-21-13-12-20-11-10-19-8-4-5-9-22(19)28(23(20)18-21)24(29)14-17-27-15-6-3-7-16-27/h4-5,8-9,12-13,18H,2-3,6-7,10-11,14-17H2,1H3,(H,26,30)
InChIKeyJGWVBMHOYLTWLC-UHFFFAOYSA-N
XLogP4.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
[3-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-oxopropyl]-(2-hydroxyethyl)azanium chloride
CID 110169264
ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 127040386
1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-piperidin-1-ylpropan-1-one
CID 89190365
propan-2-yl N-[11-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 13064308
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
ethyl N-[10-[3-(4-methylpiperazin-1-yl)propanoyl]phenothiazin-2-yl]carbamate
CID 1393092
[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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 1129898) is ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCCCC1)c1ccccc1CC2.
What is the InChIKey of ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is JGWVBMHOYLTWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-2-31-25(30)26-21-13-12-20-11-10-19-8-4-5-9-22(19)28(23(20)18-21)24(29)14-17-27-15-6-3-7-16-27/h4-5,8-9,12-13,18H,2-3,6-7,10-11,14-17H2,1H3,(H,26,30).
What are the key properties of ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[11-(3-piperidin-1-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 1129898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).