dimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate

C22H31NO6 — CID 75397955

IUPACdimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1CCC(NC(=O)CCCOc2ccc(C)c(C)c2)(C(=O)OC)CC1
InChIInChI=1S/C22H31NO6/c1-15-7-8-18(14-16(15)2)29-13-5-6-19(24)23-22(21(26)28-4)11-9-17(10-12-22)20(25)27-3/h7-8,14,17H,5-6,9-13H2,1-4H3,(H,23,24)
InChIKeyWGLYXDTUDKRSCV-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.85
Rot. Bonds8

About dimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate

dimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate (PubChem CID 75397955) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is dimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate
PubChem CID75397955
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Namedimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1CCC(NC(=O)CCCOc2ccc(C)c(C)c2)(C(=O)OC)CC1
InChIInChI=1S/C22H31NO6/c1-15-7-8-18(14-16(15)2)29-13-5-6-19(24)23-22(21(26)28-4)11-9-17(10-12-22)20(25)27-3/h7-8,14,17H,5-6,9-13H2,1-4H3,(H,23,24)
InChIKeyWGLYXDTUDKRSCV-UHFFFAOYSA-N
XLogP2.85
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid
CID 125136905
4-(3,4-dimethylphenoxy)-N-[(1-hydroxycyclobutyl)methyl]butanamide
CID 111560556
N-(2-amino-1-cyclopropylethyl)-4-(3,4-dimethylphenoxy)butanamide
CID 119617914
1-[4-(4-methylphenoxy)butanoylamino]cyclobutane-1-carboxylic acid
CID 81164001
4-(3,4-dimethylphenoxy)-N-(2-methylpiperidin-4-yl)butanamide
CID 120602231
methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55979639
ethyl 1-[4-(3-methylphenoxy)butanoylamino]cyclopentane-1-carboxylate
CID 47071387
methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 11012978
methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate
CID 112814367
4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride
CID 119538281
N-(2-aminophenyl)-4-(3,4-dimethylphenoxy)butanamide;hydrochloride
CID 119422856
methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate
CID 54486368

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate (CID 75397955) is dimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate is COC(=O)C1CCC(NC(=O)CCCOc2ccc(C)c(C)c2)(C(=O)OC)CC1.
What is the InChIKey of dimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate?
The InChIKey is WGLYXDTUDKRSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6/c1-15-7-8-18(14-16(15)2)29-13-5-6-19(24)23-22(21(26)28-4)11-9-17(10-12-22)20(25)27-3/h7-8,14,17H,5-6,9-13H2,1-4H3,(H,23,24).
What are the key properties of dimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate?
dimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate has a molecular weight of 405.49 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(3,4-dimethylphenoxy)butanoylamino]cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 75397955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).