(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C19H21FN2O2 — CID 39956758

IUPAC(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(C)[C@H](CNC(=O)[C@@H]1Cc2ccccc2O1)c1cccc(F)c1
InChIInChI=1S/C19H21FN2O2/c1-22(2)16(13-7-5-8-15(20)10-13)12-21-19(23)18-11-14-6-3-4-9-17(14)24-18/h3-10,16,18H,11-12H2,1-2H3,(H,21,23)/t16-,18+/m1/s1
InChIKeyKETHDPXFSGAIKF-AEFFLSMTSA-N
MW328.39 g/mol
LogP2.55
Rot. Bonds5

About (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 39956758) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID39956758
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(C)[C@H](CNC(=O)[C@@H]1Cc2ccccc2O1)c1cccc(F)c1
InChIInChI=1S/C19H21FN2O2/c1-22(2)16(13-7-5-8-15(20)10-13)12-21-19(23)18-11-14-6-3-4-9-17(14)24-18/h3-10,16,18H,11-12H2,1-2H3,(H,21,23)/t16-,18+/m1/s1
InChIKeyKETHDPXFSGAIKF-AEFFLSMTSA-N
XLogP2.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]cyclopentanecarboxamide
CID 43020482
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]morpholine-2-carboxamide
CID 119830971
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 111478299
N-[(2,6-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 112522518
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]morpholine-3-carboxamide;dihydrochloride
CID 119830916
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698814
(2R,3S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylmorpholine-3-carboxamide;dihydrochloride
CID 120937953
(2R)-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51927151
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,5-difluorobenzamide
CID 51179438
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 34967946
(2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 31503253
tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 39956468

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 39956758) is (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is CN(C)[C@H](CNC(=O)[C@@H]1Cc2ccccc2O1)c1cccc(F)c1.
What is the InChIKey of (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is KETHDPXFSGAIKF-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-22(2)16(13-7-5-8-15(20)10-13)12-21-19(23)18-11-14-6-3-4-9-17(14)24-18/h3-10,16,18H,11-12H2,1-2H3,(H,21,23)/t16-,18+/m1/s1.
What are the key properties of (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 39956758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).