1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran

C21H29NO3 — CID 142437271

IUPAC1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran
SMILESCCC1=C(CC)CN(C(=O)CCOC)C1.Cc1ccc2occc2c1
InChIInChI=1S/C12H21NO2.C9H8O/c1-4-10-8-13(9-11(10)5-2)12(14)6-7-15-3;1-7-2-3-9-8(6-7)4-5-10-9/h4-9H2,1-3H3;2-6H,1H3
InChIKeyRLUBQYDKEAOXDO-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.72
Rot. Bonds5

About 1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran

1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran (PubChem CID 142437271) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran.

Molecular Properties

Compound Name1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran
PubChem CID142437271
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran
SMILESCCC1=C(CC)CN(C(=O)CCOC)C1.Cc1ccc2occc2c1
InChIInChI=1S/C12H21NO2.C9H8O/c1-4-10-8-13(9-11(10)5-2)12(14)6-7-15-3;1-7-2-3-9-8(6-7)4-5-10-9/h4-9H2,1-3H3;2-6H,1H3
InChIKeyRLUBQYDKEAOXDO-UHFFFAOYSA-N
XLogP4.72
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran?
The IUPAC name of 1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran (CID 142437271) is 1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran.
What is the SMILES notation for 1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran?
The canonical SMILES for 1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran is CCC1=C(CC)CN(C(=O)CCOC)C1.Cc1ccc2occc2c1.
What is the InChIKey of 1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran?
The InChIKey is RLUBQYDKEAOXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2.C9H8O/c1-4-10-8-13(9-11(10)5-2)12(14)6-7-15-3;1-7-2-3-9-8(6-7)4-5-10-9/h4-9H2,1-3H3;2-6H,1H3.
What are the key properties of 1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran?
1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran has a molecular weight of 343.47 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran is sourced from PubChem (CID 142437271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).