N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide

C13H20N2O2 — CID 144745229

IUPACN-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCNC(=O)C(NC(=O)C1=CCCC=C1)C(C)C
InChIInChI=1S/C13H20N2O2/c1-9(2)11(13(17)14-3)15-12(16)10-7-5-4-6-8-10/h5,7-9,11H,4,6H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyQQRYPJOSTYTTMC-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.15
Rot. Bonds4

About N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide

N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144745229) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID144745229
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCNC(=O)C(NC(=O)C1=CCCC=C1)C(C)C
InChIInChI=1S/C13H20N2O2/c1-9(2)11(13(17)14-3)15-12(16)10-7-5-4-6-8-10/h5,7-9,11H,4,6H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyQQRYPJOSTYTTMC-UHFFFAOYSA-N
XLogP1.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide (CID 144745229) is N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide is CNC(=O)C(NC(=O)C1=CCCC=C1)C(C)C.
What is the InChIKey of N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is QQRYPJOSTYTTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)11(13(17)14-3)15-12(16)10-7-5-4-6-8-10/h5,7-9,11H,4,6H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide?
N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 236.31 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144745229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).