ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

C17H25N4O4+ — CID 8545250

IUPACethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2cccc(C(=O)NC)c2)CC1
InChIInChI=1S/C17H24N4O4/c1-3-25-17(24)21-9-7-20(8-10-21)12-15(22)19-14-6-4-5-13(11-14)16(23)18-2/h4-6,11H,3,7-10,12H2,1-2H3,(H,18,23)(H,19,22)/p+1
InChIKeyGFTPZVDYTIIGPU-UHFFFAOYSA-O
MW349.41 g/mol
LogP-0.66
Rot. Bonds5

About ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 8545250) has the molecular formula C17H25N4O4+ and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID8545250
Molecular FormulaC17H25N4O4+
Molecular Weight349.41 g/mol
Exact Mass349.19
IUPAC Nameethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2cccc(C(=O)NC)c2)CC1
InChIInChI=1S/C17H24N4O4/c1-3-25-17(24)21-9-7-20(8-10-21)12-15(22)19-14-6-4-5-13(11-14)16(23)18-2/h4-6,11H,3,7-10,12H2,1-2H3,(H,18,23)(H,19,22)/p+1
InChIKeyGFTPZVDYTIIGPU-UHFFFAOYSA-O
XLogP-0.66
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932278
ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate
CID 9286927
3-(3-aminopropanoylamino)-N-methylbenzamide
CID 61258621
ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932305
2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021512
N-methyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 54820848
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654232
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932294
ethyl 4-[(3-acetamidobenzoyl)amino]piperidine-1-carboxylate
CID 9451154
ethyl 4-[2-(2-acetylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932316
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2064227

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 8545250) is ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)Nc2cccc(C(=O)NC)c2)CC1.
What is the InChIKey of ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is GFTPZVDYTIIGPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N4O4/c1-3-25-17(24)21-9-7-20(8-10-21)12-15(22)19-14-6-4-5-13(11-14)16(23)18-2/h4-6,11H,3,7-10,12H2,1-2H3,(H,18,23)(H,19,22)/p+1.
What are the key properties of ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 349.41 g/mol, XLogP of -0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8545250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).