ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate

C17H26N3O4+ — CID 3822869

IUPACethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CCC(=O)Nc2ccccc2OC)CC1
InChIInChI=1S/C17H25N3O4/c1-3-24-17(22)20-12-10-19(11-13-20)9-8-16(21)18-14-6-4-5-7-15(14)23-2/h4-7H,3,8-13H2,1-2H3,(H,18,21)/p+1
InChIKeyZOSQMXROQNWUHM-UHFFFAOYSA-O
MW336.41 g/mol
LogP0.38
Rot. Bonds6

About ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate

ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate (PubChem CID 3822869) has the molecular formula C17H26N3O4+ and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
PubChem CID3822869
Molecular FormulaC17H26N3O4+
Molecular Weight336.41 g/mol
Exact Mass336.19
IUPAC Nameethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CCC(=O)Nc2ccccc2OC)CC1
InChIInChI=1S/C17H25N3O4/c1-3-24-17(22)20-12-10-19(11-13-20)9-8-16(21)18-14-6-4-5-7-15(14)23-2/h4-7H,3,8-13H2,1-2H3,(H,18,21)/p+1
InChIKeyZOSQMXROQNWUHM-UHFFFAOYSA-O
XLogP0.38
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4745816
N-(2-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 7460120
3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylphenyl)propanamide
CID 7460118
ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755792
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 3694492
ethyl 4-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932092
ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5159237
ethyl 4-[2-(2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 109003881
3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methoxyphenyl)propanamide
CID 6937956
N-(2-methoxyphenyl)-4-[2-[(2-methoxyphenyl)carbamoylamino]ethyl]piperazin-4-ium-1-carboxamide
CID 7333313
ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932316
ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755803

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate (CID 3822869) is ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CCC(=O)Nc2ccccc2OC)CC1.
What is the InChIKey of ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The InChIKey is ZOSQMXROQNWUHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O4/c1-3-24-17(22)20-12-10-19(11-13-20)9-8-16(21)18-14-6-4-5-7-15(14)23-2/h4-7H,3,8-13H2,1-2H3,(H,18,21)/p+1.
What are the key properties of ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 3822869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).