(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium

C23H33N2O+ — CID 3775

IUPAC(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium
SMILESCC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1
InChIKeyJTPUMZTWMWIVPA-UHFFFAOYSA-O
MW353.53 g/mol
LogP4.11
Rot. Bonds8

About (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium

(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium (PubChem CID 3775) has the molecular formula C23H33N2O+ and a molecular weight of 353.53 g/mol. Its IUPAC name is (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium
PubChem CID3775
Molecular FormulaC23H33N2O+
Molecular Weight353.53 g/mol
Exact Mass353.26
IUPAC Name(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium
SMILESCC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1
InChIKeyJTPUMZTWMWIVPA-UHFFFAOYSA-O
XLogP4.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Methadone
CID 4095
Diphenamid
CID 13728
Milnacipran
CID 65833
Levomilnacipran
CID 6917779
Normethadone
CID 10090
Methadone Hydrochloride
CID 14184
Levomethadone
CID 22267
Isopropamide Iodide
CID 6284
(+)-Methadone
CID 643985
Indecainide
CID 52195
Phenglutarimide
CID 102669
Isomethadone
CID 10072

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium?
The IUPAC name of (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium (CID 3775) is (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium.
What is the SMILES notation for (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium?
The canonical SMILES for (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium is CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium?
The InChIKey is JTPUMZTWMWIVPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1.
What are the key properties of (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium?
(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium has a molecular weight of 353.53 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium is sourced from PubChem (CID 3775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).