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

C20H20N2O3 — CID 155119689

IUPAC(3S)-5-N-cyclopropyl-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-21-20(24)16-10-13(19(23)22-14-7-8-14)9-15-17(11-25-18(15)16)12-5-3-2-4-6-12/h2-6,9-10,14,17H,7-8,11H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyDVKQGZOFSIHMCB-KRWDZBQOSA-N
MW336.39 g/mol
LogP2.46
Rot. Bonds4

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

(3S)-5-N-cyclopropyl-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 155119689) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3S)-5-N-cyclopropyl-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-cyclopropyl-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID155119689
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(3S)-5-N-cyclopropyl-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-21-20(24)16-10-13(19(23)22-14-7-8-14)9-15-17(11-25-18(15)16)12-5-3-2-4-6-12/h2-6,9-10,14,17H,7-8,11H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyDVKQGZOFSIHMCB-KRWDZBQOSA-N
XLogP2.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-cyclopropyl-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-5-N-cyclopropyl-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 155119689) is (3S)-5-N-cyclopropyl-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-5-N-cyclopropyl-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-5-N-cyclopropyl-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC2CC2)cc2c1OC[C@H]2c1ccccc1.
What is the InChIKey of (3S)-5-N-cyclopropyl-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is DVKQGZOFSIHMCB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-21-20(24)16-10-13(19(23)22-14-7-8-14)9-15-17(11-25-18(15)16)12-5-3-2-4-6-12/h2-6,9-10,14,17H,7-8,11H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of (3S)-5-N-cyclopropyl-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(3S)-5-N-cyclopropyl-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 336.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-cyclopropyl-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 155119689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).