N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

C18H22N2O5 — CID 78797273

IUPACN-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H22N2O5/c1-11(2)16(20-17(23)15-4-3-9-25-15)18(24)19-8-7-12-5-6-13(21)14(22)10-12/h3-6,9-11,16,21-22H,7-8H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyDWKVUZKZAKMUHS-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.80
Rot. Bonds7

About N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 78797273) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID78797273
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC NameN-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H22N2O5/c1-11(2)16(20-17(23)15-4-3-9-25-15)18(24)19-8-7-12-5-6-13(21)14(22)10-12/h3-6,9-11,16,21-22H,7-8H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyDWKVUZKZAKMUHS-UHFFFAOYSA-N
XLogP1.80
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9210434
2-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 78797095
4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112771440
methyl 4-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]butanoate
CID 30590977
N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26002055
N-[(2S)-1-(2-benzylsulfanylethylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24548221
N-[(2S)-1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24540679
N-[1-(3-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78783328
N-[(2S)-1-[2-(4-tert-butylphenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24548381
N-[1-(1-hydroxybutan-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 110878208
N-[(2S)-1-(2,5-dimethylanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9138220
(2S)-2-[[2-[[2-(furan-2-carbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694592

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 78797273) is N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CC(C)C(NC(=O)c1ccco1)C(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is DWKVUZKZAKMUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11(2)16(20-17(23)15-4-3-9-25-15)18(24)19-8-7-12-5-6-13(21)14(22)10-12/h3-6,9-11,16,21-22H,7-8H2,1-2H3,(H,19,24)(H,20,23).
What are the key properties of N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 346.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 78797273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).