dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate

C18H21NO5 — CID 4100244

IUPACdimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC2=CC(=O)CC(C)(C)C2)cc(C(=O)OC)c1
InChIInChI=1S/C18H21NO5/c1-18(2)9-14(8-15(20)10-18)19-13-6-11(16(21)23-3)5-12(7-13)17(22)24-4/h5-8,19H,9-10H2,1-4H3
InChIKeyPLMCGMFSUVNXIQ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.94
Rot. Bonds4

About dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate (PubChem CID 4100244) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate
PubChem CID4100244
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namedimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC2=CC(=O)CC(C)(C)C2)cc(C(=O)OC)c1
InChIInChI=1S/C18H21NO5/c1-18(2)9-14(8-15(20)10-18)19-13-6-11(16(21)23-3)5-12(7-13)17(22)24-4/h5-8,19H,9-10H2,1-4H3
InChIKeyPLMCGMFSUVNXIQ-UHFFFAOYSA-N
XLogP2.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 895503
2-carboxy-5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenolate
CID 54712594
3-(3,4-difluoroanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 872800
dimethyl 5-[(7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydro-1H-quinoline-4-carbonyl)amino]benzene-1,3-dicarboxylate
CID 3161003
N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide
CID 135034164
dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate
CID 155291103
methyl 4-amino-3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]cyclohexa-1,5-diene-1-carboxylate
CID 170908435
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
dimethyl 5-(2,6-dimethylanilino)benzene-1,3-dicarboxylate
CID 155291494
dimethyl 5-(4-tert-butylanilino)benzene-1,3-dicarboxylate
CID 155291762
3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 135051591

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate (CID 4100244) is dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC2=CC(=O)CC(C)(C)C2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate?
The InChIKey is PLMCGMFSUVNXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-18(2)9-14(8-15(20)10-18)19-13-6-11(16(21)23-3)5-12(7-13)17(22)24-4/h5-8,19H,9-10H2,1-4H3.
What are the key properties of dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4100244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).