5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid

C14H19N3O4 — CID 61404768

IUPAC5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
SMILESCCN(c1ccc([N+](=O)[O-])c(C(=O)O)c1)C1CCNCC1
InChIInChI=1S/C14H19N3O4/c1-2-16(10-5-7-15-8-6-10)11-3-4-13(17(20)21)12(9-11)14(18)19/h3-4,9-10,15H,2,5-8H2,1H3,(H,18,19)
InChIKeyJSJMEWLESNNZGP-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.87
Rot. Bonds5

About 5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid

5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid (PubChem CID 61404768) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
PubChem CID61404768
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
SMILESCCN(c1ccc([N+](=O)[O-])c(C(=O)O)c1)C1CCNCC1
InChIInChI=1S/C14H19N3O4/c1-2-16(10-5-7-15-8-6-10)11-3-4-13(17(20)21)12(9-11)14(18)19/h3-4,9-10,15H,2,5-8H2,1H3,(H,18,19)
InChIKeyJSJMEWLESNNZGP-UHFFFAOYSA-N
XLogP1.87
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404765
4-[ethyl(piperidin-4-yl)amino]-2-methylbenzoic acid
CID 113400006
2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid
CID 115932217
5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 102863201
6-[ethyl(piperidin-4-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403758
3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 115542232
1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone
CID 104613695
N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine
CID 66182840
1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106749914
4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79112418
2-amino-4-[cyclopropyl(ethyl)amino]benzoic acid
CID 104500225
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid?
The IUPAC name of 5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid (CID 61404768) is 5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid is CCN(c1ccc([N+](=O)[O-])c(C(=O)O)c1)C1CCNCC1.
What is the InChIKey of 5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid?
The InChIKey is JSJMEWLESNNZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-16(10-5-7-15-8-6-10)11-3-4-13(17(20)21)12(9-11)14(18)19/h3-4,9-10,15H,2,5-8H2,1H3,(H,18,19).
What are the key properties of 5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid?
5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 61404768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).