2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

C21H29NO3 — CID 54461729

IUPAC2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCCCC(=NOCC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O
InChIInChI=1S/C21H29NO3/c1-6-8-17(22-25-7-2)21-18(23)11-16(12-19(21)24)20-14(4)9-13(3)10-15(20)5/h9-10,16,21H,6-8,11-12H2,1-5H3
InChIKeyXCBPWLRIVIGZBK-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.44
Rot. Bonds6

About 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (PubChem CID 54461729) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
PubChem CID54461729
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCCCC(=NOCC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O
InChIInChI=1S/C21H29NO3/c1-6-8-17(22-25-7-2)21-18(23)11-16(12-19(21)24)20-14(4)9-13(3)10-15(20)5/h9-10,16,21H,6-8,11-12H2,1-5H3
InChIKeyXCBPWLRIVIGZBK-UHFFFAOYSA-N
XLogP4.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Propanimidoyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 139597720
5-Mesityl-1,3-cyclohexanedione
CID 792848
1-(4-(3-Acetyl-2,4,6-trimethylphenyl)-2,6-cyclohexanedionyl)-O-ethyl propionaldehyde oxime
CID 44153207
2-(1-(Ethoxyimino)propyl)-3-hydroxy-5-(2,4,6-trimethyl-3-(1-oxobutyl)phenyl)-2-cyclohexen-1-one
CID 53941033
2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 54546894
2-Acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 71412058
4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one
CID 134848094
4-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-3-methyl-1-phenylbutan-2-one
CID 134848392
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methylphenyl]-phenylmethanone
CID 164678999
5,5-dimethyl-2-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)cyclohexane-1,3-dione
CID 11836401
2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 178410858
1-hydroxyimino-3,3,6,8-tetramethyl-4H-naphthalen-2-one
CID 24104366

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (CID 54461729) is 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is CCCC(=NOCC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O.
What is the InChIKey of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The InChIKey is XCBPWLRIVIGZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-6-8-17(22-25-7-2)21-18(23)11-16(12-19(21)24)20-14(4)9-13(3)10-15(20)5/h9-10,16,21H,6-8,11-12H2,1-5H3.
What are the key properties of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione has a molecular weight of 343.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 54461729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).