(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide

C18H27FN2O3 — CID 95122507

IUPAC(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide
SMILESCN(CC1(CO)CCOCC1)C(=O)[C@H](c1cccc(F)c1)N(C)C
InChIInChI=1S/C18H27FN2O3/c1-20(2)16(14-5-4-6-15(19)11-14)17(23)21(3)12-18(13-22)7-9-24-10-8-18/h4-6,11,16,22H,7-10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyRWPWDPRHYNTMRT-INIZCTEOSA-N
MW338.42 g/mol
LogP1.68
Rot. Bonds6

About (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide

(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide (PubChem CID 95122507) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide
PubChem CID95122507
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Name(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide
SMILESCN(CC1(CO)CCOCC1)C(=O)[C@H](c1cccc(F)c1)N(C)C
InChIInChI=1S/C18H27FN2O3/c1-20(2)16(14-5-4-6-15(19)11-14)17(23)21(3)12-18(13-22)7-9-24-10-8-18/h4-6,11,16,22H,7-10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyRWPWDPRHYNTMRT-INIZCTEOSA-N
XLogP1.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide?
The IUPAC name of (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide (CID 95122507) is (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide?
The canonical SMILES for (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide is CN(CC1(CO)CCOCC1)C(=O)[C@H](c1cccc(F)c1)N(C)C.
What is the InChIKey of (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide?
The InChIKey is RWPWDPRHYNTMRT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-20(2)16(14-5-4-6-15(19)11-14)17(23)21(3)12-18(13-22)7-9-24-10-8-18/h4-6,11,16,22H,7-10,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide?
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide has a molecular weight of 338.42 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 95122507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).