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

C25H31NO2 — CID 20590654

IUPACN-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]propanamide
SMILESCCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIInChI=1S/C25H31NO2/c1-2-25(27)26-17-19-15-22(19)21-13-8-14-24-23(21)16-20(28-24)12-7-6-11-18-9-4-3-5-10-18/h3-5,8-10,13-14,19-20,22H,2,6-7,11-12,15-17H2,1H3,(H,26,27)/t19-,20+,22+/m0/s1
InChIKeyKOBUIYZJBAMBFA-TUNNFDKTSA-N
MW377.53 g/mol
LogP5.03
Rot. Bonds9

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

N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]propanamide (PubChem CID 20590654) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]propanamide
PubChem CID20590654
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC NameN-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]propanamide
SMILESCCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIInChI=1S/C25H31NO2/c1-2-25(27)26-17-19-15-22(19)21-13-8-14-24-23(21)16-20(28-24)12-7-6-11-18-9-4-3-5-10-18/h3-5,8-10,13-14,19-20,22H,2,6-7,11-12,15-17H2,1H3,(H,26,27)/t19-,20+,22+/m0/s1
InChIKeyKOBUIYZJBAMBFA-TUNNFDKTSA-N
XLogP5.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
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]propanamide?
The IUPAC name of N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]propanamide (CID 20590654) is N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]propanamide.
What is the SMILES notation for N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]propanamide?
The canonical SMILES for N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]propanamide is CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2.
What is the InChIKey of N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]propanamide?
The InChIKey is KOBUIYZJBAMBFA-TUNNFDKTSA-N. The full InChI is InChI=1S/C25H31NO2/c1-2-25(27)26-17-19-15-22(19)21-13-8-14-24-23(21)16-20(28-24)12-7-6-11-18-9-4-3-5-10-18/h3-5,8-10,13-14,19-20,22H,2,6-7,11-12,15-17H2,1H3,(H,26,27)/t19-,20+,22+/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]propanamide?
N-[[(1R,2R)-2-[(2R)-2-(4-phenylbutyl)-2,3-dihydro-1-benzofuran-4-yl]cyclopropyl]methyl]propanamide has a molecular weight of 377.53 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]propanamide is sourced from PubChem (CID 20590654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).