6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride

C25H34ClNO3 — CID 122684376

IUPAC6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride
SMILESC=C(C)C(=O)O.CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C21H27NO.C4H6O2.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;1-3(2)4(5)6;/h6-15,17H,5,16H2,1-4H3;1H2,2H3,(H,5,6);1H
InChIKeyGIZDXLFXXSYYEE-UHFFFAOYSA-N
MW432.00 g/mol
LogP5.36
Rot. Bonds8

About 6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride

6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride (PubChem CID 122684376) has the molecular formula C25H34ClNO3 and a molecular weight of 432.00 g/mol. Its IUPAC name is 6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride
PubChem CID122684376
Molecular FormulaC25H34ClNO3
Molecular Weight432.00 g/mol
Exact Mass431.22
IUPAC Name6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride
SMILESC=C(C)C(=O)O.CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C21H27NO.C4H6O2.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;1-3(2)4(5)6;/h6-15,17H,5,16H2,1-4H3;1H2,2H3,(H,5,6);1H
InChIKeyGIZDXLFXXSYYEE-UHFFFAOYSA-N
XLogP5.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.00
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide
CID 171389978
6-(dimethylamino)-4,4-diphenylheptan-3-one;ethane
CID 144673539
(4R)-4-(dimethylamino)-2,2-diphenylpentanamide
CID 51382597
(7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one
CID 154665818
5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one
CID 70561400
(4S,6R)-6-(dimethylamino)-4-phenyl-4-(2,3,6-trifluorophenyl)heptan-3-one
CID 164732602
6-(dimethylamino)-4,4-diphenylheptan-3-one;1-ethenylimidazole
CID 174979637
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;6-(dimethylamino)-4,4-diphenylheptan-3-one
CID 11628651
4-(dimethylamino)-2,2-diphenyl-N-propan-2-ylpentanamide;hydrochloride
CID 3032186
(3R)-3-(dimethylamino)-6-oxo-5,5-diphenyloctanoic acid
CID 154665813
(E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid
CID 70524409
(4R)-4-(dimethylamino)-7-oxo-6,6-diphenylnonanoic acid
CID 164732652

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride?
The IUPAC name of 6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride (CID 122684376) is 6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride.
What is the SMILES notation for 6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride?
The canonical SMILES for 6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride is C=C(C)C(=O)O.CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of 6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride?
The InChIKey is GIZDXLFXXSYYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO.C4H6O2.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;1-3(2)4(5)6;/h6-15,17H,5,16H2,1-4H3;1H2,2H3,(H,5,6);1H.
What are the key properties of 6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride?
6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride has a molecular weight of 432.00 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-4,4-diphenylheptan-3-one;2-methylprop-2-enoic acid;hydrochloride is sourced from PubChem (CID 122684376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).