ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate

C68H85N8O9+3 — CID 159480129

IUPACethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccn1C1CCCCC1.CCOC(=O)c1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC1.CCOC(=O)c1cccc(CC)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC1
InChIInChI=1S/C24H30N2O3.C23H28N2O3.C21H24N4O3/c1-3-20-13-10-14-21(24(28)29-4-2)23(20)25-22(27)18-26(15-8-9-16-26)17-19-11-6-5-7-12-19;1-3-28-23(27)20-13-9-10-18(2)22(20)24-21(26)17-25(14-7-8-15-25)16-19-11-5-4-6-12-19;1-2-28-21(27)18-11-6-8-16(14-22)20(18)23-19(26)15-24-12-7-13-25(24)17-9-4-3-5-10-17/h5-7,10-14H,3-4,8-9,15-18H2,1-2H3;4-6,9-13H,3,7-8,14-17H2,1-2H3;6-8,11-13,17H,2-5,9-10,15H2,1H3/p+3
InChIKeyLWXARNQSKPCSGQ-UHFFFAOYSA-Q
MW1158.47 g/mol
LogP11.06
Rot. Bonds21

About ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate

ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate (PubChem CID 159480129) has the molecular formula C68H85N8O9+3 and a molecular weight of 1158.47 g/mol. Its IUPAC name is ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate
PubChem CID159480129
Molecular FormulaC68H85N8O9+3
Molecular Weight1158.47 g/mol
Exact Mass1157.64
IUPAC Nameethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccn1C1CCCCC1.CCOC(=O)c1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC1.CCOC(=O)c1cccc(CC)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC1
InChIInChI=1S/C24H30N2O3.C23H28N2O3.C21H24N4O3/c1-3-20-13-10-14-21(24(28)29-4-2)23(20)25-22(27)18-26(15-8-9-16-26)17-19-11-6-5-7-12-19;1-3-28-23(27)20-13-9-10-18(2)22(20)24-21(26)17-25(14-7-8-15-25)16-19-11-5-4-6-12-19;1-2-28-21(27)18-11-6-8-16(14-22)20(18)23-19(26)15-24-12-7-13-25(24)17-9-4-3-5-10-17/h5-7,10-14H,3-4,8-9,15-18H2,1-2H3;4-6,9-13H,3,7-8,14-17H2,1-2H3;6-8,11-13,17H,2-5,9-10,15H2,1H3/p+3
InChIKeyLWXARNQSKPCSGQ-UHFFFAOYSA-Q
XLogP11.06
TPSA198.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.47
LogP ≤ 511.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

Cyclopentyl 1-[2-(2-ethoxycarbonyl-6-methylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxylate;ethyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-cyanobenzoate;ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;methyl 2-[[2-[1-(2-amino-2-oxoethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate;methyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-cyanobenzoate;methyl 2-[[2-[1-(2-methoxy-2-oxoethyl)-3-phenylpiperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate;2,2,2-trifluoroacetate;tribromide
CID 161892833
Methyl 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-(1-methylpyrazol-4-yl)benzoate
CID 67164168
Tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate
CID 155115248
Ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-ethylbenzoate
CID 155615534
Methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate
CID 155615543
Ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate
CID 155615560
Ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate
CID 155615598
Methyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate
CID 155615600
Ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate;methyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 157093876
Tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide
CID 158129448
Lithium;2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanamide;2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid;methyl 2-[[2-amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoate;methyl 2-iodobenzoate;hydroxide
CID 158669486
Ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide
CID 158875148

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate (CID 159480129) is ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccn1C1CCCCC1.CCOC(=O)c1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC1.CCOC(=O)c1cccc(CC)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC1.
What is the InChIKey of ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate?
The InChIKey is LWXARNQSKPCSGQ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C24H30N2O3.C23H28N2O3.C21H24N4O3/c1-3-20-13-10-14-21(24(28)29-4-2)23(20)25-22(27)18-26(15-8-9-16-26)17-19-11-6-5-7-12-19;1-3-28-23(27)20-13-9-10-18(2)22(20)24-21(26)17-25(14-7-8-15-25)16-19-11-5-4-6-12-19;1-2-28-21(27)18-11-6-8-16(14-22)20(18)23-19(26)15-24-12-7-13-25(24)17-9-4-3-5-10-17/h5-7,10-14H,3-4,8-9,15-18H2,1-2H3;4-6,9-13H,3,7-8,14-17H2,1-2H3;6-8,11-13,17H,2-5,9-10,15H2,1H3/p+3.
What are the key properties of ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate has a molecular weight of 1158.47 g/mol, XLogP of 11.06, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-ethylbenzoate;ethyl 2-[[2-(1-benzylpyrrolidin-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 159480129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).