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

C22H22N2O4 — CID 78772298

IUPAC3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C(NC(Cc1ccccc1)C(=O)OCCCc1ccncc1)c1ccco1
InChIInChI=1S/C22H22N2O4/c25-21(20-9-5-14-27-20)24-19(16-18-6-2-1-3-7-18)22(26)28-15-4-8-17-10-12-23-13-11-17/h1-3,5-7,9-14,19H,4,8,15-16H2,(H,24,25)
InChIKeyVDAGYRMMFBOTTI-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.19
Rot. Bonds9

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

3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate (PubChem CID 78772298) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
PubChem CID78772298
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C(NC(Cc1ccccc1)C(=O)OCCCc1ccncc1)c1ccco1
InChIInChI=1S/C22H22N2O4/c25-21(20-9-5-14-27-20)24-19(16-18-6-2-1-3-7-18)22(26)28-15-4-8-17-10-12-23-13-11-17/h1-3,5-7,9-14,19H,4,8,15-16H2,(H,24,25)
InChIKeyVDAGYRMMFBOTTI-UHFFFAOYSA-N
XLogP3.19
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.19
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

3-pyridin-3-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 78772681
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55939237
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
2-(4-methylphenoxy)ethyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578888
[(E)-but-2-enyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55936409
2-(3-ethylphenoxy)ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55316536
N-[1-oxo-3-phenyl-1-(1-pyridin-4-ylethylamino)propan-2-yl]furan-2-carboxamide
CID 78775920
(4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578858
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567017
[2-oxo-2-(propylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567045
[(2S)-2-benzamido-3-phenylpropyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 127025927
[2-(1,2-diphenylethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55929358

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate?
The IUPAC name of 3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate (CID 78772298) is 3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for 3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate is O=C(NC(Cc1ccccc1)C(=O)OCCCc1ccncc1)c1ccco1.
What is the InChIKey of 3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate?
The InChIKey is VDAGYRMMFBOTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-21(20-9-5-14-27-20)24-19(16-18-6-2-1-3-7-18)22(26)28-15-4-8-17-10-12-23-13-11-17/h1-3,5-7,9-14,19H,4,8,15-16H2,(H,24,25).
What are the key properties of 3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate?
3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate has a molecular weight of 378.43 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 2-(furan-2-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 78772298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).