2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid

C20H21N3O5 — CID 28674273

IUPAC2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
SMILESCc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cccc1C(=O)O
InChIInChI=1S/C20H21N3O5/c1-13-15(20(25)26)6-5-7-17(13)21-19(24)16-12-14(23(27)28)8-9-18(16)22-10-3-2-4-11-22/h5-9,12H,2-4,10-11H2,1H3,(H,21,24)(H,25,26)
InChIKeyBCDVJIKEMJIOCK-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.84
Rot. Bonds5

About 2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid

2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid (PubChem CID 28674273) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
PubChem CID28674273
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
SMILESCc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cccc1C(=O)O
InChIInChI=1S/C20H21N3O5/c1-13-15(20(25)26)6-5-7-17(13)21-19(24)16-12-14(23(27)28)8-9-18(16)22-10-3-2-4-11-22/h5-9,12H,2-4,10-11H2,1H3,(H,21,24)(H,25,26)
InChIKeyBCDVJIKEMJIOCK-UHFFFAOYSA-N
XLogP3.84
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.84
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-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
CID 28674359
N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 26913690
2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688347
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid
CID 28671552
N-(2,5-dichlorophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 2946572
2-methyl-3-[(4-nitrobenzoyl)amino]benzoic acid
CID 28671223
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 55331422
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid (CID 28674273) is 2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid is Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid?
The InChIKey is BCDVJIKEMJIOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-13-15(20(25)26)6-5-7-17(13)21-19(24)16-12-14(23(27)28)8-9-18(16)22-10-3-2-4-11-22/h5-9,12H,2-4,10-11H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid?
2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid has a molecular weight of 383.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 28674273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).