N-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide

C13H18N2O2 — CID 176676763

IUPACN-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)[C@H](C(=O)NC)C1=CCCC=C1
InChIInChI=1S/C13H18N2O2/c1-4-11(16)15(3)12(13(17)14-2)10-8-6-5-7-9-10/h4,6,8-9,12H,1,5,7H2,2-3H3,(H,14,17)/t12-/m0/s1
InChIKeyHHTYTRISYURBPU-LBPRGKRZSA-N
MW234.30 g/mol
LogP1.02
Rot. Bonds4

About N-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide

N-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 176676763) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID176676763
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)[C@H](C(=O)NC)C1=CCCC=C1
InChIInChI=1S/C13H18N2O2/c1-4-11(16)15(3)12(13(17)14-2)10-8-6-5-7-9-10/h4,6,8-9,12H,1,5,7H2,2-3H3,(H,14,17)/t12-/m0/s1
InChIKeyHHTYTRISYURBPU-LBPRGKRZSA-N
XLogP1.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of N-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide (CID 176676763) is N-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide is C=CC(=O)N(C)[C@H](C(=O)NC)C1=CCCC=C1.
What is the InChIKey of N-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is HHTYTRISYURBPU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-11(16)15(3)12(13(17)14-2)10-8-6-5-7-9-10/h4,6,8-9,12H,1,5,7H2,2-3H3,(H,14,17)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide?
N-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 234.30 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexa-1,5-dien-1-yl-2-(methylamino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 176676763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).