3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide

C15H20N2O4 — CID 175709022

IUPAC3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide
SMILESNC(=O)N1CCCCC(CCc2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C15H20N2O4/c16-15(21)17-8-2-1-3-11(14(17)20)6-4-10-5-7-12(18)13(19)9-10/h5,7,9,11,18-19H,1-4,6,8H2,(H2,16,21)
InChIKeyPQEABFRBOYKEKU-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.74
Rot. Bonds3

About 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide

3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide (PubChem CID 175709022) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide.

Molecular Properties

Compound Name3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide
PubChem CID175709022
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide
SMILESNC(=O)N1CCCCC(CCc2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C15H20N2O4/c16-15(21)17-8-2-1-3-11(14(17)20)6-4-10-5-7-12(18)13(19)9-10/h5,7,9,11,18-19H,1-4,6,8H2,(H2,16,21)
InChIKeyPQEABFRBOYKEKU-UHFFFAOYSA-N
XLogP1.74
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide?
The IUPAC name of 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide (CID 175709022) is 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide.
What is the SMILES notation for 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide?
The canonical SMILES for 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide is NC(=O)N1CCCCC(CCc2ccc(O)c(O)c2)C1=O.
What is the InChIKey of 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide?
The InChIKey is PQEABFRBOYKEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c16-15(21)17-8-2-1-3-11(14(17)20)6-4-10-5-7-12(18)13(19)9-10/h5,7,9,11,18-19H,1-4,6,8H2,(H2,16,21).
What are the key properties of 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide?
3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide has a molecular weight of 292.33 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide is sourced from PubChem (CID 175709022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).