(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate

C20H28N2O5 — CID 7166434

IUPAC(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)C[C@@H]([NH2+]CCC2=CCCCC2)C(=O)[O-])c(OC)c1
InChIInChI=1S/C20H28N2O5/c1-26-15-8-9-16(18(12-15)27-2)22-19(23)13-17(20(24)25)21-11-10-14-6-4-3-5-7-14/h6,8-9,12,17,21H,3-5,7,10-11,13H2,1-2H3,(H,22,23)(H,24,25)/t17-/m1/s1
InChIKeyMNGXEXVPDFSRML-QGZVFWFLSA-N
MW376.45 g/mol
LogP0.60
Rot. Bonds10

About (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate

(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate (PubChem CID 7166434) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate
PubChem CID7166434
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)C[C@@H]([NH2+]CCC2=CCCCC2)C(=O)[O-])c(OC)c1
InChIInChI=1S/C20H28N2O5/c1-26-15-8-9-16(18(12-15)27-2)22-19(23)13-17(20(24)25)21-11-10-14-6-4-3-5-7-14/h6,8-9,12,17,21H,3-5,7,10-11,13H2,1-2H3,(H,22,23)(H,24,25)/t17-/m1/s1
InChIKeyMNGXEXVPDFSRML-QGZVFWFLSA-N
XLogP0.60
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7591939
2-N-[2-(cyclohexen-1-yl)ethyl]-1-N-(2,4-dimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109132856
4-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113104746
(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(3-nitroanilino)-4-oxobutanoate
CID 2206490
1-[2-(cyclohexen-1-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182408
(2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
CID 7422216
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109364496
5-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrazine-2-carboxamide
CID 109275614
6-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109342594
4-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyridine-2-carboxamide
CID 109205625
5-[2-(cyclohexen-1-yl)ethylamino]-N-(2,4-dimethoxyphenyl)pyridine-3-carboxamide
CID 109227597
N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanamide
CID 110297262

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate (CID 7166434) is (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate is COc1ccc(NC(=O)C[C@@H]([NH2+]CCC2=CCCCC2)C(=O)[O-])c(OC)c1.
What is the InChIKey of (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate?
The InChIKey is MNGXEXVPDFSRML-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-26-15-8-9-16(18(12-15)27-2)22-19(23)13-17(20(24)25)21-11-10-14-6-4-3-5-7-14/h6,8-9,12,17,21H,3-5,7,10-11,13H2,1-2H3,(H,22,23)(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate?
(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate has a molecular weight of 376.45 g/mol, XLogP of 0.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 7166434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).