5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

C17H17BrN2O4 — CID 4608488

IUPAC5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESCCNC(=O)C(=Cc1ccc(OC)cc1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C17H17BrN2O4/c1-3-19-16(21)13(10-11-4-6-12(23-2)7-5-11)20-17(22)14-8-9-15(18)24-14/h4-10H,3H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyBYHCUSHYEAGIQY-UHFFFAOYSA-N
MW393.24 g/mol
LogP2.96
Rot. Bonds6

About 5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide

5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (PubChem CID 4608488) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is 5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
PubChem CID4608488
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Name5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
SMILESCCNC(=O)C(=Cc1ccc(OC)cc1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C17H17BrN2O4/c1-3-19-16(21)13(10-11-4-6-12(23-2)7-5-11)20-17(22)14-8-9-15(18)24-14/h4-10H,3H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyBYHCUSHYEAGIQY-UHFFFAOYSA-N
XLogP2.96
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 52.96
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

prop-2-enyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)prop-2-enoate
CID 5102110
N-[1-(4-bromophenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2918548
5-bromo-N-[2-[(4-methoxybenzoyl)amino]ethyl]furan-2-carboxamide
CID 108537811
N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1316968
(2R)-2-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(4-bromophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 40879367
5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 3126160
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2291926
(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoate
CID 7375615
1-[(5-bromofuran-2-carbonyl)amino]-3-(4-methoxyphenyl)urea
CID 17381934
(Z)-2-acetamido-N-butyl-3-(4-methoxyphenyl)prop-2-enamide
CID 102005340
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide (CID 4608488) is 5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is CCNC(=O)C(=Cc1ccc(OC)cc1)NC(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
The InChIKey is BYHCUSHYEAGIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-3-19-16(21)13(10-11-4-6-12(23-2)7-5-11)20-17(22)14-8-9-15(18)24-14/h4-10H,3H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of 5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide?
5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 393.24 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(ethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 4608488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).