4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid

C20H28N2O3 — CID 134790682

IUPAC4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid
SMILESCCN1CCC2(CC1)Cc1ccccc1CN(C(=O)CCC(=O)O)C2
InChIInChI=1S/C20H28N2O3/c1-2-21-11-9-20(10-12-21)13-16-5-3-4-6-17(16)14-22(15-20)18(23)7-8-19(24)25/h3-6H,2,7-15H2,1H3,(H,24,25)
InChIKeyHDAXYCNEKCHYNJ-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.54
Rot. Bonds4

About 4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid

4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid (PubChem CID 134790682) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid
PubChem CID134790682
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid
SMILESCCN1CCC2(CC1)Cc1ccccc1CN(C(=O)CCC(=O)O)C2
InChIInChI=1S/C20H28N2O3/c1-2-21-11-9-20(10-12-21)13-16-5-3-4-6-17(16)14-22(15-20)18(23)7-8-19(24)25/h3-6H,2,7-15H2,1H3,(H,24,25)
InChIKeyHDAXYCNEKCHYNJ-UHFFFAOYSA-N
XLogP2.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid with MolForge

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Related Compounds

4-(Dibenzylamino)-4-oxobutanoic acid
CID 748295
N-(1-Methyl-piperidin-4-yl)-N-phenethyl-succinamic acid
CID 24746964
6-[(4-Benzyl-1-piperazinyl)carbonyl]-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CID 2912153
4-Oxo-4-(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)butanoic acid
CID 117607513
4-[4-(Diphenylmethyl)piperazin-1-yl]-4-oxobutanoic acid
CID 1211828
4-(3,4-dihydroisoquinolin-2(1H)-yl)-4-oxobutanoic acid
CID 2933228
4-(4-Benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 2761126
1'-(2-Hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 97409691
1'-[2-(Dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 97505959
2-Ethyl-1'-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 97505965
1'-(Cyclobutylmethyl)-2-ethylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 97505966
2-ethyl-N,N-dimethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-carboxamide
CID 97505967

Frequently Asked Questions

What is the IUPAC name of 4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid (CID 134790682) is 4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid is CCN1CCC2(CC1)Cc1ccccc1CN(C(=O)CCC(=O)O)C2.
What is the InChIKey of 4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid?
The InChIKey is HDAXYCNEKCHYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-2-21-11-9-20(10-12-21)13-16-5-3-4-6-17(16)14-22(15-20)18(23)7-8-19(24)25/h3-6H,2,7-15H2,1H3,(H,24,25).
What are the key properties of 4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid?
4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid has a molecular weight of 344.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 134790682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).