2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid

C21H23N3O5 — CID 28674359

IUPAC2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
SMILESCc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)cccc1C(=O)O
InChIInChI=1S/C21H23N3O5/c1-13-8-10-23(11-9-13)19-7-6-15(24(28)29)12-17(19)20(25)22-18-5-3-4-16(14(18)2)21(26)27/h3-7,12-13H,8-11H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyLZGLBDKKYRJCQT-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.09
Rot. Bonds5

About 2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid

2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid (PubChem CID 28674359) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
PubChem CID28674359
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
SMILESCc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)cccc1C(=O)O
InChIInChI=1S/C21H23N3O5/c1-13-8-10-23(11-9-13)19-7-6-15(24(28)29)12-17(19)20(25)22-18-5-3-4-16(14(18)2)21(26)27/h3-7,12-13H,8-11H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyLZGLBDKKYRJCQT-UHFFFAOYSA-N
XLogP4.09
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28674273
N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 9209368
N-(2,5-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26360859
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688347
N-cyclopropyl-4-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzamide
CID 55786398
N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55529341
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid
CID 28671552
2-(4-methylpiperidin-1-yl)-5-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991509
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid?
The IUPAC name of 2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid (CID 28674359) is 2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid is Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid?
The InChIKey is LZGLBDKKYRJCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-13-8-10-23(11-9-13)19-7-6-15(24(28)29)12-17(19)20(25)22-18-5-3-4-16(14(18)2)21(26)27/h3-7,12-13H,8-11H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid?
2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid has a molecular weight of 397.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid is sourced from PubChem (CID 28674359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).