acetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide

C13H22N2O4 — CID 145314575

IUPACacetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)N1CCCCCC1=O.CC(=O)O
InChIInChI=1S/C11H18N2O2.C2H4O2/c1-3-10(14)12-9(2)13-8-6-4-5-7-11(13)15;1-2(3)4/h3,9H,1,4-8H2,2H3,(H,12,14);1H3,(H,3,4)
InChIKeyHAZLZIXHSSOZFO-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.13
Rot. Bonds3

About acetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide

acetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide (PubChem CID 145314575) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is acetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Nameacetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide
PubChem CID145314575
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nameacetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)N1CCCCCC1=O.CC(=O)O
InChIInChI=1S/C11H18N2O2.C2H4O2/c1-3-10(14)12-9(2)13-8-6-4-5-7-11(13)15;1-2(3)4/h3,9H,1,4-8H2,2H3,(H,12,14);1H3,(H,3,4)
InChIKeyHAZLZIXHSSOZFO-UHFFFAOYSA-N
XLogP1.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[1-(2-oxopyrrolidin-1-yl)ethyl]but-2-enamide
CID 147026629
1-propan-2-ylazonan-2-one
CID 101216305
2-(2-oxoazepan-1-yl)propanoic acid
CID 23005468
methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate
CID 145448652
2-methyl-N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide;2-methyl-N-[2-(2-oxoazepan-1-yl)ethyl]prop-2-enamide;1-(2-oxoazepan-1-yl)ethyl 2-methylprop-2-enoate;2-(2-oxoazepan-1-yl)ethyl 2-methylprop-2-enoate;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide;N-[2-(2-oxoazepan-1-yl)ethyl]prop-2-enamide;1-(2-oxoazepan-1-yl)ethyl prop-2-enoate;2-(2-oxoazepan-1-yl)ethyl prop-2-enoate
CID 158398329
N-[6-(2-oxoazepan-1-yl)heptan-2-yl]acetamide
CID 134507504
2-fluoro-2-(2-oxoazepan-1-yl)acetic acid
CID 81296728
2-oxo-N-propan-2-ylpiperidine-1-carboxamide
CID 173438091
2-(2-oxopiperidin-1-yl)-N-propan-2-ylacetamide
CID 110689762
1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate
CID 130244827
2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid
CID 64581697
1-acetylazonan-2-one
CID 19035113

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide?
The IUPAC name of acetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide (CID 145314575) is acetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for acetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for acetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide is C=CC(=O)NC(C)N1CCCCCC1=O.CC(=O)O.
What is the InChIKey of acetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide?
The InChIKey is HAZLZIXHSSOZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2.C2H4O2/c1-3-10(14)12-9(2)13-8-6-4-5-7-11(13)15;1-2(3)4/h3,9H,1,4-8H2,2H3,(H,12,14);1H3,(H,3,4).
What are the key properties of acetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide?
acetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide has a molecular weight of 270.33 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[1-(2-oxoazepan-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 145314575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).