N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide

C26H31NO2 — CID 20590653

IUPACN-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2)C1CC1
InChIInChI=1S/C26H31NO2/c28-26(19-13-14-19)27-17-20-15-23(20)22-11-6-12-25-24(22)16-21(29-25)10-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,11-12,19-21,23H,4-5,9-10,13-17H2,(H,27,28)/t20-,21+,23+/m0/s1
InChIKeyKPFJHULHRUZNEM-QZNHQXDQSA-N
MW389.54 g/mol
LogP5.03
Rot. Bonds9

About N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide

N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide (PubChem CID 20590653) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide
PubChem CID20590653
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC NameN-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2)C1CC1
InChIInChI=1S/C26H31NO2/c28-26(19-13-14-19)27-17-20-15-23(20)22-11-6-12-25-24(22)16-21(29-25)10-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,11-12,19-21,23H,4-5,9-10,13-17H2,(H,27,28)/t20-,21+,23+/m0/s1
InChIKeyKPFJHULHRUZNEM-QZNHQXDQSA-N
XLogP5.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide (CID 20590653) is N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide is O=C(NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2)C1CC1.
What is the InChIKey of N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide?
The InChIKey is KPFJHULHRUZNEM-QZNHQXDQSA-N. The full InChI is InChI=1S/C26H31NO2/c28-26(19-13-14-19)27-17-20-15-23(20)22-11-6-12-25-24(22)16-21(29-25)10-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,11-12,19-21,23H,4-5,9-10,13-17H2,(H,27,28)/t20-,21+,23+/m0/s1.
What are the key properties of N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide?
N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide has a molecular weight of 389.54 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 20590653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).