3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one

C21H29NO2 — CID 23635365

IUPAC3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one
SMILESCCCCCCc1ccc(C(=O)CCN(C)Cc2ccco2)cc1
InChIInChI=1S/C21H29NO2/c1-3-4-5-6-8-18-10-12-19(13-11-18)21(23)14-15-22(2)17-20-9-7-16-24-20/h7,9-13,16H,3-6,8,14-15,17H2,1-2H3
InChIKeyLSYGPUMMLSCEHD-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.11
Rot. Bonds11

About 3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one

3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one (PubChem CID 23635365) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one
PubChem CID23635365
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one
SMILESCCCCCCc1ccc(C(=O)CCN(C)Cc2ccco2)cc1
InChIInChI=1S/C21H29NO2/c1-3-4-5-6-8-18-10-12-19(13-11-18)21(23)14-15-22(2)17-20-9-7-16-24-20/h7,9-13,16H,3-6,8,14-15,17H2,1-2H3
InChIKeyLSYGPUMMLSCEHD-UHFFFAOYSA-N
XLogP5.11
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one?
The IUPAC name of 3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one (CID 23635365) is 3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one.
What is the SMILES notation for 3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one?
The canonical SMILES for 3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one is CCCCCCc1ccc(C(=O)CCN(C)Cc2ccco2)cc1.
What is the InChIKey of 3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one?
The InChIKey is LSYGPUMMLSCEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-3-4-5-6-8-18-10-12-19(13-11-18)21(23)14-15-22(2)17-20-9-7-16-24-20/h7,9-13,16H,3-6,8,14-15,17H2,1-2H3.
What are the key properties of 3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one?
3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one has a molecular weight of 327.47 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[furan-2-ylmethyl(methyl)amino]-1-(4-hexylphenyl)propan-1-one is sourced from PubChem (CID 23635365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).