[3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate

C17H20N2O4 — CID 46916518

IUPAC[3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(-c2oc(C)cc2C(N)=O)c1
InChIInChI=1S/C17H20N2O4/c1-3-4-8-19-17(21)23-13-7-5-6-12(10-13)15-14(16(18)20)9-11(2)22-15/h5-7,9-10H,3-4,8H2,1-2H3,(H2,18,20)(H,19,21)
InChIKeyYFFFVZUHEZZMNC-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.24
Rot. Bonds6

About [3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate

[3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate (PubChem CID 46916518) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate
PubChem CID46916518
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(-c2oc(C)cc2C(N)=O)c1
InChIInChI=1S/C17H20N2O4/c1-3-4-8-19-17(21)23-13-7-5-6-12(10-13)15-14(16(18)20)9-11(2)22-15/h5-7,9-10H,3-4,8H2,1-2H3,(H2,18,20)(H,19,21)
InChIKeyYFFFVZUHEZZMNC-UHFFFAOYSA-N
XLogP3.24
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate?
The IUPAC name of [3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate (CID 46916518) is [3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate.
What is the SMILES notation for [3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate?
The canonical SMILES for [3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate is CCCCNC(=O)Oc1cccc(-c2oc(C)cc2C(N)=O)c1.
What is the InChIKey of [3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate?
The InChIKey is YFFFVZUHEZZMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-4-8-19-17(21)23-13-7-5-6-12(10-13)15-14(16(18)20)9-11(2)22-15/h5-7,9-10H,3-4,8H2,1-2H3,(H2,18,20)(H,19,21).
What are the key properties of [3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate?
[3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate has a molecular weight of 316.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamoyl-5-methylfuran-2-yl)phenyl] N-butylcarbamate is sourced from PubChem (CID 46916518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).