[1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate

C17H19NO4 — CID 654469

IUPAC[1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate
SMILESCCC(OC(=O)c1ccco1)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C17H19NO4/c1-3-14(22-17(20)15-5-4-10-21-15)16(19)18-11-13-8-6-12(2)7-9-13/h4-10,14H,3,11H2,1-2H3,(H,18,19)
InChIKeyBECGRTJZPQITGU-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.84
Rot. Bonds6

About [1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate

[1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate (PubChem CID 654469) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate
PubChem CID654469
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate
SMILESCCC(OC(=O)c1ccco1)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C17H19NO4/c1-3-14(22-17(20)15-5-4-10-21-15)16(19)18-11-13-8-6-12(2)7-9-13/h4-10,14H,3,11H2,1-2H3,(H,18,19)
InChIKeyBECGRTJZPQITGU-UHFFFAOYSA-N
XLogP2.84
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate?
The IUPAC name of [1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate (CID 654469) is [1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate?
The canonical SMILES for [1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate is CCC(OC(=O)c1ccco1)C(=O)NCc1ccc(C)cc1.
What is the InChIKey of [1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate?
The InChIKey is BECGRTJZPQITGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-14(22-17(20)15-5-4-10-21-15)16(19)18-11-13-8-6-12(2)7-9-13/h4-10,14H,3,11H2,1-2H3,(H,18,19).
What are the key properties of [1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate?
[1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 654469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).