N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide

C19H25NO6 — CID 17333830

IUPACN-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(C)(C)C2C(=O)CCCC2=O)cc(OC)c1OC
InChIInChI=1S/C19H25NO6/c1-19(2,16-12(21)7-6-8-13(16)22)20-18(23)11-9-14(24-3)17(26-5)15(10-11)25-4/h9-10,16H,6-8H2,1-5H3,(H,20,23)
InChIKeyKSAVQTIOXVGDJF-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.16
Rot. Bonds6

About N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide

N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 17333830) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID17333830
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC NameN-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(C)(C)C2C(=O)CCCC2=O)cc(OC)c1OC
InChIInChI=1S/C19H25NO6/c1-19(2,16-12(21)7-6-8-13(16)22)20-18(23)11-9-14(24-3)17(26-5)15(10-11)25-4/h9-10,16H,6-8H2,1-5H3,(H,20,23)
InChIKeyKSAVQTIOXVGDJF-UHFFFAOYSA-N
XLogP2.16
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-2-methylpropan-2-yl)-3,4,5-trimethoxybenzamide
CID 114307867
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
2-(3,4,5-trimethoxybenzoyl)cycloheptan-1-one
CID 154083856
3,4,5-trimethoxy-N-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 1163292
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
3,4,5-trimethoxy-N-[(3S)-3-methylpent-1-yn-3-yl]benzamide
CID 709973
N-(2-cyanobutan-2-yl)-3,4,5-trimethoxybenzamide
CID 51089527
3,4,5-trimethoxy-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]benzamide
CID 110601722
3,4,5-trimethoxy-N-(oxan-2-yloxy)benzamide
CID 51103131
N'-(3-cyclopentylpropanoyl)-3,4,5-trimethoxybenzohydrazide
CID 4043294
N'-(cyclohexylidenemethyl)-3,4,5-trimethoxybenzohydrazide
CID 2164338

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide (CID 17333830) is N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(C)(C)C2C(=O)CCCC2=O)cc(OC)c1OC.
What is the InChIKey of N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is KSAVQTIOXVGDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-19(2,16-12(21)7-6-8-13(16)22)20-18(23)11-9-14(24-3)17(26-5)15(10-11)25-4/h9-10,16H,6-8H2,1-5H3,(H,20,23).
What are the key properties of N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide?
N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 363.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dioxocyclohexyl)propan-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 17333830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).