2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate

C22H28N2O4 — CID 154665941

IUPAC2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate
SMILESCCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN(C)CCO[N+](=O)[O-]
InChIInChI=1S/C22H28N2O4/c1-4-21(25)22(19-11-7-5-8-12-19,20-13-9-6-10-14-20)18(2)17-23(3)15-16-28-24(26)27/h5-14,18H,4,15-17H2,1-3H3/t18-/m1/s1
InChIKeyNJBYGZPYSUZLDD-GOSISDBHSA-N
MW384.48 g/mol
LogP3.73
Rot. Bonds11

About 2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate

2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate (PubChem CID 154665941) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate.

Molecular Properties

Compound Name2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate
PubChem CID154665941
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate
SMILESCCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN(C)CCO[N+](=O)[O-]
InChIInChI=1S/C22H28N2O4/c1-4-21(25)22(19-11-7-5-8-12-19,20-13-9-6-10-14-20)18(2)17-23(3)15-16-28-24(26)27/h5-14,18H,4,15-17H2,1-3H3/t18-/m1/s1
InChIKeyNJBYGZPYSUZLDD-GOSISDBHSA-N
XLogP3.73
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methylidene-[(2R)-2-methyl-4-oxo-3,3-diphenylhexyl]-(2-nitrooxyethyl)azanium
CID 164732610
6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one;methanol;pyridine
CID 175330343
6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide
CID 171389978
6-(dimethylamino)-4,4-diphenylheptan-3-one;ethane
CID 144673539
2-nitro-1-phenylpropane-1,1-diol
CID 67839406
2-[methyl(2-phenylpropyl)amino]ethyl acetate
CID 24838009
1,1-dihydroxy-1-phenylbutan-2-one
CID 162740160
2,2-diphenylpentan-3-one
CID 70793023
(3S)-4-(dimethylamino)-3-methyl-1-naphthalen-1-yl-2,2-diphenylbutan-1-one
CID 154665797
propanoate;trimethyl(trityl)phosphanium
CID 18355979
4-amino-4-phenylhexan-3-one
CID 67459117
(2R)-1-hydroxy-2-methyl-2-phenylpentan-3-one
CID 101403805

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate?
The IUPAC name of 2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate (CID 154665941) is 2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate.
What is the SMILES notation for 2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate?
The canonical SMILES for 2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate is CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN(C)CCO[N+](=O)[O-].
What is the InChIKey of 2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate?
The InChIKey is NJBYGZPYSUZLDD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-21(25)22(19-11-7-5-8-12-19,20-13-9-6-10-14-20)18(2)17-23(3)15-16-28-24(26)27/h5-14,18H,4,15-17H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate?
2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate has a molecular weight of 384.48 g/mol, XLogP of 3.73, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2S)-2-methyl-4-oxo-3,3-diphenylhexyl]amino]ethyl nitrate is sourced from PubChem (CID 154665941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).