ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

C19H29N4O4+ — CID 8931987

IUPACethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)NCC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C19H28N4O4/c1-4-27-19(26)23-10-8-22(9-11-23)13-17(25)20-12-16(24)21-18-14(2)6-5-7-15(18)3/h5-7H,4,8-13H2,1-3H3,(H,20,25)(H,21,24)/p+1
InChIKeyZFTLHJLBDUHXCE-UHFFFAOYSA-O
MW377.47 g/mol
LogP-0.28
Rot. Bonds6

About ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 8931987) has the molecular formula C19H29N4O4+ and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID8931987
Molecular FormulaC19H29N4O4+
Molecular Weight377.47 g/mol
Exact Mass377.22
IUPAC Nameethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)NCC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C19H28N4O4/c1-4-27-19(26)23-10-8-22(9-11-23)13-17(25)20-12-16(24)21-18-14(2)6-5-7-15(18)3/h5-7H,4,8-13H2,1-3H3,(H,20,25)(H,21,24)/p+1
InChIKeyZFTLHJLBDUHXCE-UHFFFAOYSA-O
XLogP-0.28
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
N-(2,6-dimethylphenyl)-2-[(2-piperidin-1-ium-1-ylacetyl)amino]acetamide
CID 8894549
ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932305
N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 9021626
2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8704572
ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654222
N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9217416
N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9021482
ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932278
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654232
N-(2,6-dimethylphenyl)-2-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021706
ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932316

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 8931987) is ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)NCC(=O)Nc2c(C)cccc2C)CC1.
What is the InChIKey of ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is ZFTLHJLBDUHXCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N4O4/c1-4-27-19(26)23-10-8-22(9-11-23)13-17(25)20-12-16(24)21-18-14(2)6-5-7-15(18)3/h5-7H,4,8-13H2,1-3H3,(H,20,25)(H,21,24)/p+1.
What are the key properties of ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 377.47 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8931987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).