4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C26H28N2O5 — CID 2908003

IUPAC4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc(OC)cc2)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C26H28N2O5/c1-3-4-15-32-22-13-9-20(10-14-22)25(29)28-24(17-19-7-11-21(31-2)12-8-19)26(30)27-18-23-6-5-16-33-23/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyPNONFJUFFVKXAF-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.55
Rot. Bonds11

About 4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2908003) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2908003
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc(OC)cc2)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C26H28N2O5/c1-3-4-15-32-22-13-9-20(10-14-22)25(29)28-24(17-19-7-11-21(31-2)12-8-19)26(30)27-18-23-6-5-16-33-23/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyPNONFJUFFVKXAF-UHFFFAOYSA-N
XLogP4.55
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7262071
N-[(Z)-1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 7454304
4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908603
N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 1001960
N-[(Z)-3-(furan-2-ylmethylamino)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 5441739
3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 3075202
N-[3-(furan-2-ylmethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 1100468
N-[1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1107561
(Z)-3-(4-butoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 19175664
N-(furan-2-ylmethyl)-4-heptoxybenzamide
CID 3131904
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2872946

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 2908003) is 4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCCCOc1ccc(C(=O)NC(=Cc2ccc(OC)cc2)C(=O)NCc2ccco2)cc1.
What is the InChIKey of 4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is PNONFJUFFVKXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-3-4-15-32-22-13-9-20(10-14-22)25(29)28-24(17-19-7-11-21(31-2)12-8-19)26(30)27-18-23-6-5-16-33-23/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 448.52 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2908003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).