1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one

C20H30N2O — CID 24965479

IUPAC1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one
SMILESCC(C)(C)CCN1CCC2(CCC(=O)Nc3ccccc32)CC1
InChIInChI=1S/C20H30N2O/c1-19(2,3)10-13-22-14-11-20(12-15-22)9-8-18(23)21-17-7-5-4-6-16(17)20/h4-7H,8-15H2,1-3H3,(H,21,23)
InChIKeyNWQCUSNLORZILT-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.19
Rot. Bonds2

About 1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one

1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one (PubChem CID 24965479) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one
PubChem CID24965479
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one
SMILESCC(C)(C)CCN1CCC2(CCC(=O)Nc3ccccc32)CC1
InChIInChI=1S/C20H30N2O/c1-19(2,3)10-13-22-14-11-20(12-15-22)9-8-18(23)21-17-7-5-4-6-16(17)20/h4-7H,8-15H2,1-3H3,(H,21,23)
InChIKeyNWQCUSNLORZILT-UHFFFAOYSA-N
XLogP4.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Levobupivacaine
CID 92253
Mepivacaine
CID 4062
Ropivacaine
CID 175805
Ropivacaine Hydrochloride
CID 175804
Bupivacaine Hydrochloride
CID 64737
2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, hydrochloride (1:1), (2S)-
CID 117965
Bupivacaine (USAN:INN:BAN)
CID 2474
(+)-Mepivacaine
CID 3032799
1-benzyl-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
CID 1479828
1,3,4,5-Tetrahydro-2H-1-benzazepin-2-one
CID 248580
Iferanserin
CID 6445539
Darenzepine
CID 9819661

Frequently Asked Questions

What is the IUPAC name of 1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one?
The IUPAC name of 1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one (CID 24965479) is 1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one.
What is the SMILES notation for 1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one?
The canonical SMILES for 1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one is CC(C)(C)CCN1CCC2(CCC(=O)Nc3ccccc32)CC1.
What is the InChIKey of 1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one?
The InChIKey is NWQCUSNLORZILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-19(2,3)10-13-22-14-11-20(12-15-22)9-8-18(23)21-17-7-5-4-6-16(17)20/h4-7H,8-15H2,1-3H3,(H,21,23).
What are the key properties of 1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one?
1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one has a molecular weight of 314.47 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,3-dimethylbutyl)spiro[3,4-dihydro-1H-1-benzazepine-5,4'-piperidine]-2-one is sourced from PubChem (CID 24965479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).