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

C23H29N3O3 — CID 1211271

IUPACmethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCN(CC)CCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC)cc21
InChIInChI=1S/C23H29N3O3/c1-4-25(5-2)15-14-22(27)26-20-9-7-6-8-17(20)10-11-18-12-13-19(16-21(18)26)24-23(28)29-3/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3,(H,24,28)
InChIKeyJTVFPSMILIWOJL-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.36
Rot. Bonds6

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

methyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 1211271) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID1211271
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namemethyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCN(CC)CCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC)cc21
InChIInChI=1S/C23H29N3O3/c1-4-25(5-2)15-14-22(27)26-20-9-7-6-8-17(20)10-11-18-12-13-19(16-21(18)26)24-23(28)29-3/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3,(H,24,28)
InChIKeyJTVFPSMILIWOJL-UHFFFAOYSA-N
XLogP4.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of methyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 1211271) is methyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for methyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for methyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CCN(CC)CCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC)cc21.
What is the InChIKey of methyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is JTVFPSMILIWOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-25(5-2)15-14-22(27)26-20-9-7-6-8-17(20)10-11-18-12-13-19(16-21(18)26)24-23(28)29-3/h6-9,12-13,16H,4-5,10-11,14-15H2,1-3H3,(H,24,28).
What are the key properties of methyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
methyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 395.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[11-[3-(diethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 1211271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).