3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate

C21H20N2O4 — CID 78772300

IUPAC3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCc2ccncc2)cc1NC(=O)c1ccco1
InChIInChI=1S/C21H20N2O4/c1-15-6-7-17(14-18(15)23-20(24)19-5-3-12-26-19)21(25)27-13-2-4-16-8-10-22-11-9-16/h3,5-12,14H,2,4,13H2,1H3,(H,23,24)
InChIKeyWSCIWGXENFFSQJ-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.02
Rot. Bonds7

About 3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate

3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 78772300) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID78772300
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCc2ccncc2)cc1NC(=O)c1ccco1
InChIInChI=1S/C21H20N2O4/c1-15-6-7-17(14-18(15)23-20(24)19-5-3-12-26-19)21(25)27-13-2-4-16-8-10-22-11-9-16/h3,5-12,14H,2,4,13H2,1H3,(H,23,24)
InChIKeyWSCIWGXENFFSQJ-UHFFFAOYSA-N
XLogP4.02
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenoxy)ethyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4803837
(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 60554768
[2-(diethylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2559432
[2-(4-methylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23937853
(3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9319547
[2-(4-ethylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448546
N-[2-methyl-5-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]furan-2-carboxamide
CID 78792765
(4-tert-butylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7846624
[2-(4-bromophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4801787
[2-(4-chlorophenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4802237
(2-oxo-2-propan-2-yloxyethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 24557608

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of 3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 78772300) is 3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for 3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate is Cc1ccc(C(=O)OCCCc2ccncc2)cc1NC(=O)c1ccco1.
What is the InChIKey of 3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is WSCIWGXENFFSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-15-6-7-17(14-18(15)23-20(24)19-5-3-12-26-19)21(25)27-13-2-4-16-8-10-22-11-9-16/h3,5-12,14H,2,4,13H2,1H3,(H,23,24).
What are the key properties of 3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 364.40 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 78772300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).