(4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one

C26H27NO3 — CID 155041320

IUPAC(4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one
SMILESC[C@@H](CC(C(=O)c1ccc2c(c1)OCO2)(c1ccccc1)c1ccccc1)N(C)C
InChIInChI=1S/C26H27NO3/c1-19(27(2)3)17-26(21-10-6-4-7-11-21,22-12-8-5-9-13-22)25(28)20-14-15-23-24(16-20)30-18-29-23/h4-16,19H,17-18H2,1-3H3/t19-/m0/s1
InChIKeyMYMPTFRVIRSSJZ-IBGZPJMESA-N
MW401.51 g/mol
LogP4.92
Rot. Bonds7

About (4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one

(4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one (PubChem CID 155041320) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one
PubChem CID155041320
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one
SMILESC[C@@H](CC(C(=O)c1ccc2c(c1)OCO2)(c1ccccc1)c1ccccc1)N(C)C
InChIInChI=1S/C26H27NO3/c1-19(27(2)3)17-26(21-10-6-4-7-11-21,22-12-8-5-9-13-22)25(28)20-14-15-23-24(16-20)30-18-29-23/h4-16,19H,17-18H2,1-3H3/t19-/m0/s1
InChIKeyMYMPTFRVIRSSJZ-IBGZPJMESA-N
XLogP4.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(dimethylamino)-4,4-diphenylheptan-3-one;hydroiodide
CID 171389978
N-(2-phenylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113091743
(E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid
CID 70524409
N-(1,1-diphenylethyl)-1,3-benzodioxole-5-carboxamide
CID 56522895
(7S)-7-(dimethylamino)-5,5-diphenyloct-1-yn-4-one
CID 154665818
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
CID 150018494
1-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylethanone
CID 21408356
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
CID 62030981
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one?
The IUPAC name of (4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one (CID 155041320) is (4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one.
What is the SMILES notation for (4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one?
The canonical SMILES for (4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one is C[C@@H](CC(C(=O)c1ccc2c(c1)OCO2)(c1ccccc1)c1ccccc1)N(C)C.
What is the InChIKey of (4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one?
The InChIKey is MYMPTFRVIRSSJZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27NO3/c1-19(27(2)3)17-26(21-10-6-4-7-11-21,22-12-8-5-9-13-22)25(28)20-14-15-23-24(16-20)30-18-29-23/h4-16,19H,17-18H2,1-3H3/t19-/m0/s1.
What are the key properties of (4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one?
(4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one has a molecular weight of 401.51 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-2,2-diphenylpentan-1-one is sourced from PubChem (CID 155041320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).