(E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide

C13H18N2O3 — CID 5280559

IUPAC(E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESNCCCCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+
InChIKeyKTZNZCYTXQYEHT-GQCTYLIASA-N
MW250.30 g/mol
LogP0.97
Rot. Bonds6

About (E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide

(E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 5280559) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID5280559
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESNCCCCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+
InChIKeyKTZNZCYTXQYEHT-GQCTYLIASA-N
XLogP0.97
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 5280559) is (E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide is NCCCCNC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is KTZNZCYTXQYEHT-GQCTYLIASA-N. The full InChI is InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+.
What are the key properties of (E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 250.30 g/mol, XLogP of 0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 5280559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).