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

C14H19N3O4 — CID 115542232

IUPAC3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
SMILESCCN(c1cccc(C(=O)O)c1[N+](=O)[O-])C1CCNCC1
InChIInChI=1S/C14H19N3O4/c1-2-16(10-6-8-15-9-7-10)12-5-3-4-11(14(18)19)13(12)17(20)21/h3-5,10,15H,2,6-9H2,1H3,(H,18,19)
InChIKeyQFMLWZCVWBGYLT-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.87
Rot. Bonds5

About 3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid

3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid (PubChem CID 115542232) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
PubChem CID115542232
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
SMILESCCN(c1cccc(C(=O)O)c1[N+](=O)[O-])C1CCNCC1
InChIInChI=1S/C14H19N3O4/c1-2-16(10-6-8-15-9-7-10)12-5-3-4-11(14(18)19)13(12)17(20)21/h3-5,10,15H,2,6-9H2,1H3,(H,18,19)
InChIKeyQFMLWZCVWBGYLT-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

2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid
CID 115932217
3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 115542324
5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404768
3-(diethylamino)-2-nitrobenzoic acid
CID 115542009
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
6-[ethyl(piperidin-4-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403758
4-[ethyl(piperidin-4-yl)amino]-2-methylbenzoic acid
CID 113400006
3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80751437
2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid
CID 113332038
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
5-[cyclopropyl(ethyl)amino]-2-nitropyridine-4-carboxylic acid
CID 114194423

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid?
The IUPAC name of 3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid (CID 115542232) is 3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid is CCN(c1cccc(C(=O)O)c1[N+](=O)[O-])C1CCNCC1.
What is the InChIKey of 3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid?
The InChIKey is QFMLWZCVWBGYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-16(10-6-8-15-9-7-10)12-5-3-4-11(14(18)19)13(12)17(20)21/h3-5,10,15H,2,6-9H2,1H3,(H,18,19).
What are the key properties of 3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid?
3-[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 3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 115542232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).