2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid

C24H30N2O2 — CID 22998296

IUPAC2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(CCCN2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C24H30N2O2/c27-24(28)18-19-12-16-25(17-13-19)14-5-15-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-9,19H,5,10-18H2,(H,27,28)
InChIKeyKJQRSPQNBLRKAC-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.50
Rot. Bonds6

About 2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid

2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid (PubChem CID 22998296) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid
PubChem CID22998296
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(CCCN2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C24H30N2O2/c27-24(28)18-19-12-16-25(17-13-19)14-5-15-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-9,19H,5,10-18H2,(H,27,28)
InChIKeyKJQRSPQNBLRKAC-UHFFFAOYSA-N
XLogP4.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70299237
11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine
CID 10131774
1-[3-[4-(13-hydroxytridecyl)piperidin-1-yl]propyl]-3,4-dihydroquinolin-2-one
CID 118719930
11-[(1-benzylpiperidin-4-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine;oxalic acid
CID 22006200
1-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-3-yl]ethanone;hydrochloride
CID 159118932
1-[3-[4-[4-(1,2-oxazolidin-2-yl)butyl]piperidin-1-yl]propyl]-3,4-dihydroquinolin-2-one
CID 146627449
4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-ylmethyl)pyrrolidin-1-yl]butan-2-one
CID 20644332
2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 22998294
1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride
CID 12831241
1-[3-(4-benzylpiperidin-1-yl)propanoyl]-3,4-dihydroquinolin-2-one
CID 22377667
1-(4-phenothiazin-10-ylbutyl)piperidine-4-carboxylic acid
CID 50852383
2-[1-(5,5-diphenylpentyl)pyrrolidin-3-yl]acetic acid;hydrochloride
CID 70478194

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid (CID 22998296) is 2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(CCCN2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of 2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid?
The InChIKey is KJQRSPQNBLRKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c27-24(28)18-19-12-16-25(17-13-19)14-5-15-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-9,19H,5,10-18H2,(H,27,28).
What are the key properties of 2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid?
2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid has a molecular weight of 378.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22998296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).