ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate

C17H26N3O4+ — CID 8932092

IUPACethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2cc(C)ccc2OC)CC1
InChIInChI=1S/C17H25N3O4/c1-4-24-17(22)20-9-7-19(8-10-20)12-16(21)18-14-11-13(2)5-6-15(14)23-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,18,21)/p+1
InChIKeyHBPFDXRIKYXBHF-UHFFFAOYSA-O
MW336.41 g/mol
LogP0.30
Rot. Bonds5

About ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 8932092) has the molecular formula C17H26N3O4+ and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID8932092
Molecular FormulaC17H26N3O4+
Molecular Weight336.41 g/mol
Exact Mass336.19
IUPAC Nameethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2cc(C)ccc2OC)CC1
InChIInChI=1S/C17H25N3O4/c1-4-24-17(22)20-9-7-19(8-10-20)12-16(21)18-14-11-13(2)5-6-15(14)23-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,18,21)/p+1
InChIKeyHBPFDXRIKYXBHF-UHFFFAOYSA-O
XLogP0.30
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654232
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 8704671
N-(2-methoxy-5-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8543828
2-(4-acetylpiperazin-1-ium-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2101557
N-(2-methoxy-5-methylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 9288400
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2064227
ethyl 4-(2-methoxy-5-methylanilino)piperidine-1-carboxylate
CID 43761080
ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 3822869
ethyl 4-[2-[(2-methoxy-5-methylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 109138972
ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932316
ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931419
ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950355

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 8932092) is ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)Nc2cc(C)ccc2OC)CC1.
What is the InChIKey of ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is HBPFDXRIKYXBHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O4/c1-4-24-17(22)20-9-7-19(8-10-20)12-16(21)18-14-11-13(2)5-6-15(14)23-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,18,21)/p+1.
What are the key properties of ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8932092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).