3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid

C17H23N3O4 — CID 51053262

IUPAC3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid
SMILESCCN1CCCC1CNC(=O)C(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C17H23N3O4/c1-3-20-8-4-5-13(20)10-18-15(21)16(22)19-14-9-12(17(23)24)7-6-11(14)2/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)
InChIKeySCWUKGANNVCACJ-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.23
Rot. Bonds5

About 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid

3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid (PubChem CID 51053262) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid
PubChem CID51053262
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid
SMILESCCN1CCCC1CNC(=O)C(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C17H23N3O4/c1-3-20-8-4-5-13(20)10-18-15(21)16(22)19-14-9-12(17(23)24)7-6-11(14)2/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)
InChIKeySCWUKGANNVCACJ-UHFFFAOYSA-N
XLogP1.23
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N'-(2-methylphenyl)oxamide
CID 7242428
N'-(2,6-dimethylphenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 2205501
N'-(4-bromo-2-fluorophenyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 124568281
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N'-(2-methoxyphenyl)oxamide
CID 2206007
N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-(4-hydroxyphenyl)oxamide
CID 45495161
3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid
CID 82800665
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 124568286
N'-(4-ethoxyphenyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 7255910
N'-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]oxamide
CID 3156748
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]oxamide
CID 125144966
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N'-[6-(trifluoromethyl)-3-pyridinyl]oxamide
CID 51971203
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid (CID 51053262) is 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid is CCN1CCCC1CNC(=O)C(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid?
The InChIKey is SCWUKGANNVCACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-3-20-8-4-5-13(20)10-18-15(21)16(22)19-14-9-12(17(23)24)7-6-11(14)2/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid?
3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid has a molecular weight of 333.39 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 51053262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).