ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C19H28N3O4+ — CID 8931329

IUPACethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)NC(=O)Nc2ccc(C)cc2C)CC1
InChIInChI=1S/C19H27N3O4/c1-4-26-18(24)15-7-9-22(10-8-15)12-17(23)21-19(25)20-16-6-5-13(2)11-14(16)3/h5-6,11,15H,4,7-10,12H2,1-3H3,(H2,20,21,23,25)/p+1
InChIKeyBUKVHHSWYOEPFE-UHFFFAOYSA-O
MW362.45 g/mol
LogP0.81
Rot. Bonds5

About ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8931329) has the molecular formula C19H28N3O4+ and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8931329
Molecular FormulaC19H28N3O4+
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Nameethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)NC(=O)Nc2ccc(C)cc2C)CC1
InChIInChI=1S/C19H27N3O4/c1-4-26-18(24)15-7-9-22(10-8-15)12-17(23)21-19(25)20-16-6-5-13(2)11-14(16)3/h5-6,11,15H,4,7-10,12H2,1-3H3,(H2,20,21,23,25)/p+1
InChIKeyBUKVHHSWYOEPFE-UHFFFAOYSA-O
XLogP0.81
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8895898
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930079
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8902512
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654232
ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931419
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7186999
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931614
[2-(2,4-dimethylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495268
methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741823
cis-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7776614

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8931329) is ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)NC(=O)Nc2ccc(C)cc2C)CC1.
What is the InChIKey of ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is BUKVHHSWYOEPFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O4/c1-4-26-18(24)15-7-9-22(10-8-15)12-17(23)21-19(25)20-16-6-5-13(2)11-14(16)3/h5-6,11,15H,4,7-10,12H2,1-3H3,(H2,20,21,23,25)/p+1.
What are the key properties of ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8931329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).