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

C24H31N3O3 — CID 1129900

IUPACethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1CC2
InChIInChI=1S/C24H31N3O3/c1-4-26(5-2)16-15-23(28)27-21-10-8-7-9-18(21)11-12-19-13-14-20(17-22(19)27)25-24(29)30-6-3/h7-10,13-14,17H,4-6,11-12,15-16H2,1-3H3,(H,25,29)
InChIKeyAFIYKNJKFJVVGS-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.75
Rot. Bonds7

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

ethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 1129900) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID1129900
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Nameethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1CC2
InChIInChI=1S/C24H31N3O3/c1-4-26(5-2)16-15-23(28)27-21-10-8-7-9-18(21)11-12-19-13-14-20(17-22(19)27)25-24(29)30-6-3/h7-10,13-14,17H,4-6,11-12,15-16H2,1-3H3,(H,25,29)
InChIKeyAFIYKNJKFJVVGS-UHFFFAOYSA-N
XLogP4.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of ethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 1129900) is ethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for ethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1CC2.
What is the InChIKey of ethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is AFIYKNJKFJVVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-26(5-2)16-15-23(28)27-21-10-8-7-9-18(21)11-12-19-13-14-20(17-22(19)27)25-24(29)30-6-3/h7-10,13-14,17H,4-6,11-12,15-16H2,1-3H3,(H,25,29).
What are the key properties of ethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
ethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 409.53 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 1129900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).