(E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide

C19H22BrNO3 — CID 118712241

IUPAC(E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(O)c(O)c(Br)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22BrNO3/c20-15-6-11(7-16(22)18(15)24)1-2-17(23)21-19-8-12-3-13(9-19)5-14(4-12)10-19/h1-2,6-7,12-14,22,24H,3-5,8-10H2,(H,21,23)/b2-1+
InChIKeySFMVMPXRLULXGB-OWOJBTEDSA-N
MW392.29 g/mol
LogP3.96
Rot. Bonds3

About (E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide

(E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide (PubChem CID 118712241) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is (E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide
PubChem CID118712241
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Name(E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(O)c(O)c(Br)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22BrNO3/c20-15-6-11(7-16(22)18(15)24)1-2-17(23)21-19-8-12-3-13(9-19)5-14(4-12)10-19/h1-2,6-7,12-14,22,24H,3-5,8-10H2,(H,21,23)/b2-1+
InChIKeySFMVMPXRLULXGB-OWOJBTEDSA-N
XLogP3.96
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide (CID 118712241) is (E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide is O=C(/C=C/c1cc(O)c(O)c(Br)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide?
The InChIKey is SFMVMPXRLULXGB-OWOJBTEDSA-N. The full InChI is InChI=1S/C19H22BrNO3/c20-15-6-11(7-16(22)18(15)24)1-2-17(23)21-19-8-12-3-13(9-19)5-14(4-12)10-19/h1-2,6-7,12-14,22,24H,3-5,8-10H2,(H,21,23)/b2-1+.
What are the key properties of (E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide?
(E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide has a molecular weight of 392.29 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-adamantyl)-3-(3-bromo-4,5-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 118712241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).