(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C26H33N3O3 — CID 131987122

IUPAC(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCCC2CCNCC2)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIInChI=1S/C26H33N3O3/c1-17-23(19-8-4-3-5-9-19)21-15-20(16-22(24(21)32-17)26(31)27-2)25(30)29-12-6-7-18-10-13-28-14-11-18/h3-5,8-9,15-18,23,28H,6-7,10-14H2,1-2H3,(H,27,31)(H,29,30)/t17-,23+/m1/s1
InChIKeyZNFFXFBMYHSAAB-HXOBKFHXSA-N
MW435.57 g/mol
LogP3.47
Rot. Bonds7

About (2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 131987122) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID131987122
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NCCCC2CCNCC2)cc2c1O[C@H](C)[C@H]2c1ccccc1
InChIInChI=1S/C26H33N3O3/c1-17-23(19-8-4-3-5-9-19)21-15-20(16-22(24(21)32-17)26(31)27-2)25(30)29-12-6-7-18-10-13-28-14-11-18/h3-5,8-9,15-18,23,28H,6-7,10-14H2,1-2H3,(H,27,31)(H,29,30)/t17-,23+/m1/s1
InChIKeyZNFFXFBMYHSAAB-HXOBKFHXSA-N
XLogP3.47
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 131987122) is (2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NCCCC2CCNCC2)cc2c1O[C@H](C)[C@H]2c1ccccc1.
What is the InChIKey of (2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is ZNFFXFBMYHSAAB-HXOBKFHXSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-17-23(19-8-4-3-5-9-19)21-15-20(16-22(24(21)32-17)26(31)27-2)25(30)29-12-6-7-18-10-13-28-14-11-18/h3-5,8-9,15-18,23,28H,6-7,10-14H2,1-2H3,(H,27,31)(H,29,30)/t17-,23+/m1/s1.
What are the key properties of (2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 435.57 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-7-N,2-dimethyl-3-phenyl-5-N-(3-piperidin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 131987122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).