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

C13H17NO3 — CID 15086373

IUPAC(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESCCCCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C13H17NO3/c1-2-3-8-14-13(17)7-5-10-4-6-11(15)12(16)9-10/h4-7,9,15-16H,2-3,8H2,1H3,(H,14,17)/b7-5+
InChIKeyHWCLPNBZZHKVDI-FNORWQNLSA-N
MW235.28 g/mol
LogP2.03
Rot. Bonds5

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

(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 15086373) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID15086373
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESCCCCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C13H17NO3/c1-2-3-8-14-13(17)7-5-10-4-6-11(15)12(16)9-10/h4-7,9,15-16H,2-3,8H2,1H3,(H,14,17)/b7-5+
InChIKeyHWCLPNBZZHKVDI-FNORWQNLSA-N
XLogP2.03
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

N-butyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 56978455
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
3-(4-methylphenyl)-N-pentylprop-2-enamide
CID 3568321
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 176514699
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-N-butylprop-2-enamide
CID 82152897
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 15086373) is (E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide is CCCCNC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is HWCLPNBZZHKVDI-FNORWQNLSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-3-8-14-13(17)7-5-10-4-6-11(15)12(16)9-10/h4-7,9,15-16H,2-3,8H2,1H3,(H,14,17)/b7-5+.
What are the key properties of (E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 235.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 15086373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).