N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide

C20H21NO4 — CID 53318159

IUPACN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C20H21NO4/c1-13(2)11-20(25)21-16-7-5-15(6-8-16)17(22)9-3-14-4-10-18(23)19(24)12-14/h3-10,12-13,23-24H,11H2,1-2H3,(H,21,25)/b9-3+
InChIKeyJXSWWEQWZBJLIP-YCRREMRBSA-N
MW339.39 g/mol
LogP3.98
Rot. Bonds6

About N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide

N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide (PubChem CID 53318159) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide
PubChem CID53318159
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC NameN-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C20H21NO4/c1-13(2)11-20(25)21-16-7-5-15(6-8-16)17(22)9-3-14-4-10-18(23)19(24)12-14/h3-10,12-13,23-24H,11H2,1-2H3,(H,21,25)/b9-3+
InChIKeyJXSWWEQWZBJLIP-YCRREMRBSA-N
XLogP3.98
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', '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 N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide (CID 53318159) is N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide?
The InChIKey is JXSWWEQWZBJLIP-YCRREMRBSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(2)11-20(25)21-16-7-5-15(6-8-16)17(22)9-3-14-4-10-18(23)19(24)12-14/h3-10,12-13,23-24H,11H2,1-2H3,(H,21,25)/b9-3+.
What are the key properties of N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide?
N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide has a molecular weight of 339.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 53318159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).