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

C17H26N3O3+ — CID 4745816

IUPACethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CCC(=O)Nc2ccccc2C)CC1
InChIInChI=1S/C17H25N3O3/c1-3-23-17(22)20-12-10-19(11-13-20)9-8-16(21)18-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3,(H,18,21)/p+1
InChIKeyNFXDDEAYANERRX-UHFFFAOYSA-O
MW320.41 g/mol
LogP0.68
Rot. Bonds5

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

ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate (PubChem CID 4745816) has the molecular formula C17H26N3O3+ and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
PubChem CID4745816
Molecular FormulaC17H26N3O3+
Molecular Weight320.41 g/mol
Exact Mass320.20
IUPAC Nameethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CCC(=O)Nc2ccccc2C)CC1
InChIInChI=1S/C17H25N3O3/c1-3-23-17(22)20-12-10-19(11-13-20)9-8-16(21)18-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3,(H,18,21)/p+1
InChIKeyNFXDDEAYANERRX-UHFFFAOYSA-O
XLogP0.68
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 3822869
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
ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755803
ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5159237
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932316
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654232
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5059096
3-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylphenyl)propanamide
CID 7334329
3-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(2-methylphenyl)propanamide
CID 4742360
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 3694492

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate (CID 4745816) is ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CCC(=O)Nc2ccccc2C)CC1.
What is the InChIKey of ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The InChIKey is NFXDDEAYANERRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O3/c1-3-23-17(22)20-12-10-19(11-13-20)9-8-16(21)18-15-7-5-4-6-14(15)2/h4-7H,3,8-13H2,1-2H3,(H,18,21)/p+1.
What are the key properties of ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 4745816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).