N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide

C21H27NO2 — CID 610077

IUPACN,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide
SMILESCCC(=O)C(CC(C)[N+](C)(C)[O-])(C1=CC=CC=C1)C2=CC=CC=C2
InChIInChI=1S/C21H27NO2/c1-5-20(23)21(16-17(2)22(3,4)24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
InChIKeyJAGZVXZVPUWAKA-UHFFFAOYSA-N
MW325.40 g/mol
LogP3.40
Rot. Bonds7

About N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide

N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide (PubChem CID 610077) has the molecular formula C21H27NO2 and a molecular weight of 325.40 g/mol. Its IUPAC name is N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide.

Molecular Properties

Compound NameN,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide
PubChem CID610077
Molecular FormulaC21H27NO2
Molecular Weight325.40 g/mol
Exact Mass325.20
IUPAC NameN,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide
SMILESCCC(=O)C(CC(C)[N+](C)(C)[O-])(C1=CC=CC=C1)C2=CC=CC=C2
InChIInChI=1S/C21H27NO2/c1-5-20(23)21(16-17(2)22(3,4)24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
InChIKeyJAGZVXZVPUWAKA-UHFFFAOYSA-N
XLogP3.40
TPSA35.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity388

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methadone
CID 4095
Isopropamide
CID 3775
Methadone Hydrochloride
CID 14184
Normethadone
CID 10090
Levomethadone
CID 22267
Isopropamide Iodide
CID 6284
(+)-Methadone
CID 643985
Isomethadone
CID 10072
Phenadoxone
CID 10089
Norpipanone
CID 22391
Butyramide, 4-diisopropylamino-2,2-diphenyl-
CID 38310
1,5-Dimethyl-3,3-diphenylpyrrolidin-2-one
CID 207584

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide?
The IUPAC name of N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide (CID 610077) is N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide.
What is the SMILES notation for N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide?
The canonical SMILES for N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide is CCC(=O)C(CC(C)[N+](C)(C)[O-])(C1=CC=CC=C1)C2=CC=CC=C2.
What is the InChIKey of N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide?
The InChIKey is JAGZVXZVPUWAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-5-20(23)21(16-17(2)22(3,4)24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3.
What are the key properties of N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide?
N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide has a molecular weight of 325.40 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-oxo-4,4-diphenylheptan-2-amine oxide is sourced from PubChem (CID 610077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).