propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

C24H31N3O3 — CID 110168297

IUPACpropan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCN(CC)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21
InChIInChI=1S/C24H31N3O3/c1-5-26(6-2)16-23(28)27-21-10-8-7-9-18(21)11-12-19-13-14-20(15-22(19)27)25-24(29)30-17(3)4/h7-10,13-15,17H,5-6,11-12,16H2,1-4H3,(H,25,29)
InChIKeySSJJIFZXHNUUQB-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.75
Rot. Bonds6

About propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 110168297) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID110168297
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Namepropan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCN(CC)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21
InChIInChI=1S/C24H31N3O3/c1-5-26(6-2)16-23(28)27-21-10-8-7-9-18(21)11-12-19-13-14-20(15-22(19)27)25-24(29)30-17(3)4/h7-10,13-15,17H,5-6,11-12,16H2,1-4H3,(H,25,29)
InChIKeySSJJIFZXHNUUQB-UHFFFAOYSA-N
XLogP4.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate with MolForge

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Related Compounds

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
propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 2834081
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
propan-2-yl N-[11-(furan-2-carbonyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 130314436
1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(diethylamino)ethanone
CID 130314398
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-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]carbamate
CID 110169281
[2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium
CID 6962358
ethyl N-[11-[2-(methylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 24746863
methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 67877133

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 110168297) is propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CCN(CC)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21.
What is the InChIKey of propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is SSJJIFZXHNUUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-5-26(6-2)16-23(28)27-21-10-8-7-9-18(21)11-12-19-13-14-20(15-22(19)27)25-24(29)30-17(3)4/h7-10,13-15,17H,5-6,11-12,16H2,1-4H3,(H,25,29).
What are the key properties of propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 409.53 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[11-[2-(diethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 110168297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).