N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide

C13H19NO2 — CID 126537901

IUPACN-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCC1=CC(C)CC=C1
InChIInChI=1S/C13H19NO2/c1-10-4-3-5-12(8-10)6-7-14-13(16)9-11(2)15/h3,5,8,10H,4,6-7,9H2,1-2H3,(H,14,16)
InChIKeyGQNYMBUPQINUJA-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.99
Rot. Bonds5

About N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide

N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide (PubChem CID 126537901) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide
PubChem CID126537901
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC NameN-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCC1=CC(C)CC=C1
InChIInChI=1S/C13H19NO2/c1-10-4-3-5-12(8-10)6-7-14-13(16)9-11(2)15/h3,5,8,10H,4,6-7,9H2,1-2H3,(H,14,16)
InChIKeyGQNYMBUPQINUJA-UHFFFAOYSA-N
XLogP1.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]acetamide
CID 143087943
N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]but-3-en-1-amine;molecular hydrogen
CID 143306440
2-but-3-enyl-6-methylcyclohexa-1,3-diene
CID 143907191
2-(3-methylcyclohexa-1,5-dien-1-yl)-N-(pyrazin-2-ylmethyl)acetamide
CID 143797744
N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide
CID 115176506
N-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]methanesulfonamide
CID 137427518
N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide
CID 115176502
N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
CID 115176509
N-methyl-2-[3-[(3-methylcyclohexa-1,5-dien-1-yl)methyl]phenyl]ethanamine
CID 163568001
3-oxo-N-(3-oxobutyl)butanamide
CID 159841934
3-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
CID 115176543
3-[2-(methylamino)ethyl]cyclohexa-2,4-dien-1-amine
CID 144508094

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide?
The IUPAC name of N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide (CID 126537901) is N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide?
The canonical SMILES for N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide is CC(=O)CC(=O)NCCC1=CC(C)CC=C1.
What is the InChIKey of N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide?
The InChIKey is GQNYMBUPQINUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10-4-3-5-12(8-10)6-7-14-13(16)9-11(2)15/h3,5,8,10H,4,6-7,9H2,1-2H3,(H,14,16).
What are the key properties of N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide?
N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide has a molecular weight of 221.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethyl]-3-oxobutanamide is sourced from PubChem (CID 126537901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).