3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide

C22H28N2O4 — CID 72690283

IUPAC3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC(CC(C)C)NC(=O)C=Cc2ccc(C)o2)o1
InChIInChI=1S/C22H28N2O4/c1-15(2)13-18(24-22(26)12-10-20-8-6-17(4)28-20)14-23-21(25)11-9-19-7-5-16(3)27-19/h5-12,15,18H,13-14H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyPHIAOHMAICFOIO-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.86
Rot. Bonds9

About 3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide

3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide (PubChem CID 72690283) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide
PubChem CID72690283
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC(CC(C)C)NC(=O)C=Cc2ccc(C)o2)o1
InChIInChI=1S/C22H28N2O4/c1-15(2)13-18(24-22(26)12-10-20-8-6-17(4)28-20)14-23-21(25)11-9-19-7-5-16(3)27-19/h5-12,15,18H,13-14H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyPHIAOHMAICFOIO-UHFFFAOYSA-N
XLogP3.86
TPSA84.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-methylfuran-2-yl)-N-[3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6074056
N-(2,3-dihydroxypropyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 77114203
4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 107474203
(E)-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75387649
N-heptan-2-yl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5059755
(E)-N-[2,2-dimethyl-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2165350
(E)-N-(2-cyclopentylethyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 55564815
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 103940956
N-(1-hydroxy-4-methylpentan-2-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 61245613
methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
CID 113355780
6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid
CID 43091711
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26456915

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide?
The IUPAC name of 3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide (CID 72690283) is 3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide?
The canonical SMILES for 3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide is Cc1ccc(C=CC(=O)NCC(CC(C)C)NC(=O)C=Cc2ccc(C)o2)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide?
The InChIKey is PHIAOHMAICFOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-15(2)13-18(24-22(26)12-10-20-8-6-17(4)28-20)14-23-21(25)11-9-19-7-5-16(3)27-19/h5-12,15,18H,13-14H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of 3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide?
3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide has a molecular weight of 384.48 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-N-[4-methyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]pentyl]prop-2-enamide is sourced from PubChem (CID 72690283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).