(2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C21H22N2O3 — CID 131987237

IUPAC(2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CC2)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-12-18(13-6-4-3-5-7-13)16-10-14(20(24)23-15-8-9-15)11-17(19(16)26-12)21(25)22-2/h3-7,10-12,15,18H,8-9H2,1-2H3,(H,22,25)(H,23,24)/t12-,18+/m1/s1
InChIKeyOZYUZRYSLNMCRL-XIKOKIGWSA-N
MW350.42 g/mol
LogP2.85
Rot. Bonds4

About (2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 131987237) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID131987237
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CC2)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-12-18(13-6-4-3-5-7-13)16-10-14(20(24)23-15-8-9-15)11-17(19(16)26-12)21(25)22-2/h3-7,10-12,15,18H,8-9H2,1-2H3,(H,22,25)(H,23,24)/t12-,18+/m1/s1
InChIKeyOZYUZRYSLNMCRL-XIKOKIGWSA-N
XLogP2.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 131987237) is (2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC2CC2)cc2c1O[C@H](C)[C@H]2c1ccccc1.
What is the InChIKey of (2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is OZYUZRYSLNMCRL-XIKOKIGWSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-12-18(13-6-4-3-5-7-13)16-10-14(20(24)23-15-8-9-15)11-17(19(16)26-12)21(25)22-2/h3-7,10-12,15,18H,8-9H2,1-2H3,(H,22,25)(H,23,24)/t12-,18+/m1/s1.
What are the key properties of (2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 350.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-N-cyclopropyl-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 131987237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).