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

C15H20N2O4 — CID 175210938

IUPACN-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCCCC1=O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H20N2O4/c1-10(11-6-7-12(18)13(19)9-11)16-15(21)17-8-4-2-3-5-14(17)20/h6-7,9-10,18-19H,2-5,8H2,1H3,(H,16,21)
InChIKeyWZKVFEZDQMXZIS-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.27
Rot. Bonds2

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

N-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide (PubChem CID 175210938) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide
PubChem CID175210938
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC NameN-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCCCC1=O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H20N2O4/c1-10(11-6-7-12(18)13(19)9-11)16-15(21)17-8-4-2-3-5-14(17)20/h6-7,9-10,18-19H,2-5,8H2,1H3,(H,16,21)
InChIKeyWZKVFEZDQMXZIS-UHFFFAOYSA-N
XLogP2.27
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.27
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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Related Compounds

2-oxo-N-propan-2-ylpiperidine-1-carboxamide
CID 173438091
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxoazocan-1-yl)acetamide
CID 136577101
N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 47005488
1-(2-methylpropanoyl)azepan-2-one
CID 86179400
2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 41074693
1-[2-(3-hydroxyphenyl)propanoyl]piperidin-2-one
CID 23036974
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 94107373
trans-(1R,6S)-N-[1-(3,4-dihydroxyphenyl)ethyl]-2,2,6-trimethylcyclohexane-1-carboxamide
CID 175023939
4-(pyrrolidine-1-carbonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide
CID 87000226
1-acetylazonan-2-one
CID 19035113
N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-1-carboxamide
CID 94647353
N-[1-(3-fluorophenyl)ethyl]azepane-1-carboxamide
CID 115575913

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide?
The IUPAC name of N-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide (CID 175210938) is N-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide.
What is the SMILES notation for N-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide?
The canonical SMILES for N-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide is CC(NC(=O)N1CCCCCC1=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide?
The InChIKey is WZKVFEZDQMXZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(11-6-7-12(18)13(19)9-11)16-15(21)17-8-4-2-3-5-14(17)20/h6-7,9-10,18-19H,2-5,8H2,1H3,(H,16,21).
What are the key properties of N-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide?
N-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydroxyphenyl)ethyl]-2-oxoazepane-1-carboxamide is sourced from PubChem (CID 175210938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).