(2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide

C21H24N2O3 — CID 9328200

IUPAC(2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESC[C@@H]1Oc2c(C(=O)Nc3ccc(N4CCOCC4)cc3)cccc2[C@@H]1C
InChIInChI=1S/C21H24N2O3/c1-14-15(2)26-20-18(14)4-3-5-19(20)21(24)22-16-6-8-17(9-7-16)23-10-12-25-13-11-23/h3-9,14-15H,10-13H2,1-2H3,(H,22,24)/t14-,15+/m1/s1
InChIKeyZHFOXEVZTHBWOS-CABCVRRESA-N
MW352.43 g/mol
LogP3.66
Rot. Bonds3

About (2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide

(2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 9328200) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID9328200
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESC[C@@H]1Oc2c(C(=O)Nc3ccc(N4CCOCC4)cc3)cccc2[C@@H]1C
InChIInChI=1S/C21H24N2O3/c1-14-15(2)26-20-18(14)4-3-5-19(20)21(24)22-16-6-8-17(9-7-16)23-10-12-25-13-11-23/h3-9,14-15H,10-13H2,1-2H3,(H,22,24)/t14-,15+/m1/s1
InChIKeyZHFOXEVZTHBWOS-CABCVRRESA-N
XLogP3.66
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 40796122
(2S,3R)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 41312650
(2R,3S)-2,3-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 41312649
(2R,3R)-N-(4-ethoxy-3-morpholin-4-ylsulfonylphenyl)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 41236905
2-bromo-N-(4-morpholin-4-ylphenyl)benzamide
CID 1181771
2-fluoro-N-(4-morpholin-4-ylphenyl)benzamide
CID 781635
2,3-dimethoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 26269457
(2S,3R)-2,3-dimethyl-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 51930927
2,3-dimethyl-N-propan-2-yl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 18097619
2-(methanesulfonamido)-N-(4-morpholin-4-ylphenyl)benzamide
CID 100519885
2-amino-N-(4-morpholin-4-ylphenyl)pyridine-3-carboxamide
CID 82545859
N-(4-morpholin-4-ylphenyl)-2-phenoxybenzamide
CID 8961117

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of (2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide (CID 9328200) is (2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for (2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide is C[C@@H]1Oc2c(C(=O)Nc3ccc(N4CCOCC4)cc3)cccc2[C@@H]1C.
What is the InChIKey of (2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is ZHFOXEVZTHBWOS-CABCVRRESA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-15(2)26-20-18(14)4-3-5-19(20)21(24)22-16-6-8-17(9-7-16)23-10-12-25-13-11-23/h3-9,14-15H,10-13H2,1-2H3,(H,22,24)/t14-,15+/m1/s1.
What are the key properties of (2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide?
(2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dimethyl-N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 9328200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).