(2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide

C16H21NO2 — CID 51672674

IUPAC(2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESC[C@H](NC(=O)c1cccc2c1O[C@@H](C)[C@H]2C)C1CC1
InChIInChI=1S/C16H21NO2/c1-9-11(3)19-15-13(9)5-4-6-14(15)16(18)17-10(2)12-7-8-12/h4-6,9-12H,7-8H2,1-3H3,(H,17,18)/t9-,10+,11+/m1/s1
InChIKeyVIMJKBOBDRLJAN-VWYCJHECSA-N
MW259.35 g/mol
LogP3.10
Rot. Bonds3

About (2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide

(2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 51672674) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID51672674
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESC[C@H](NC(=O)c1cccc2c1O[C@@H](C)[C@H]2C)C1CC1
InChIInChI=1S/C16H21NO2/c1-9-11(3)19-15-13(9)5-4-6-14(15)16(18)17-10(2)12-7-8-12/h4-6,9-12H,7-8H2,1-3H3,(H,17,18)/t9-,10+,11+/m1/s1
InChIKeyVIMJKBOBDRLJAN-VWYCJHECSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide with MolForge

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Related Compounds

2,3-dimethyl-N-propan-2-yl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 18097619
2,3-dimethyl-N-[1-(1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 103856582
N-(2-hydroxyethyl)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 43393629
methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905951
2,3-dimethyl-N-(2-phenylpropyl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 18097983
N-(1-cyclopropylethyl)-2,3-difluorobenzamide
CID 62648544
2-(1-cyclopropylethylcarbamoyl)benzoic acid
CID 43533392
methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate
CID 51724240
3-bromo-N-(1-cyclopropylethyl)-2-fluorobenzamide
CID 106544366
N-[2-(cyclohexen-1-yl)ethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 45353889
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 114751443
(2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 40796122

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of (2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide (CID 51672674) is (2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for (2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide is C[C@H](NC(=O)c1cccc2c1O[C@@H](C)[C@H]2C)C1CC1.
What is the InChIKey of (2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is VIMJKBOBDRLJAN-VWYCJHECSA-N. The full InChI is InChI=1S/C16H21NO2/c1-9-11(3)19-15-13(9)5-4-6-14(15)16(18)17-10(2)12-7-8-12/h4-6,9-12H,7-8H2,1-3H3,(H,17,18)/t9-,10+,11+/m1/s1.
What are the key properties of (2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide?
(2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 259.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(1S)-1-cyclopropylethyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 51672674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).