2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

C19H23NO3 — CID 909139

IUPAC2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1ccc(NC=CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1C
InChIInChI=1S/C19H23NO3/c1-12-5-6-14(9-13(12)2)20-8-7-15(21)18-16(22)10-19(3,4)11-17(18)23/h5-9,18,20H,10-11H2,1-4H3
InChIKeyKIGIMGJCAZILRU-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.37
Rot. Bonds4

About 2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 909139) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID909139
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1ccc(NC=CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1C
InChIInChI=1S/C19H23NO3/c1-12-5-6-14(9-13(12)2)20-8-7-15(21)18-16(22)10-19(3,4)11-17(18)23/h5-9,18,20H,10-11H2,1-4H3
InChIKeyKIGIMGJCAZILRU-UHFFFAOYSA-N
XLogP3.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-bromoanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4592912
methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate
CID 103234163
(E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045881
2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 915277
N-(3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 142139322
3-(3-chloro-4-methylanilino)prop-2-enoic acid
CID 4755178
methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate
CID 103232912
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
(E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 51045927
sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
CID 173414595
1-cyano-N-(3,4-dimethylphenyl)formamide
CID 4056837
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 909139) is 2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione is Cc1ccc(NC=CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is KIGIMGJCAZILRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12-5-6-14(9-13(12)2)20-8-7-15(21)18-16(22)10-19(3,4)11-17(18)23/h5-9,18,20H,10-11H2,1-4H3.
What are the key properties of 2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 313.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 909139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).