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

C14H19N3O4 — CID 115932217

IUPAC2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid
SMILESCCN(c1c(C(=O)O)cccc1[N+](=O)[O-])C1CCNCC1
InChIInChI=1S/C14H19N3O4/c1-2-16(10-6-8-15-9-7-10)13-11(14(18)19)4-3-5-12(13)17(20)21/h3-5,10,15H,2,6-9H2,1H3,(H,18,19)
InChIKeyHDNPEIBLQCMTOO-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.87
Rot. Bonds5

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

2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid (PubChem CID 115932217) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid
PubChem CID115932217
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid
SMILESCCN(c1c(C(=O)O)cccc1[N+](=O)[O-])C1CCNCC1
InChIInChI=1S/C14H19N3O4/c1-2-16(10-6-8-15-9-7-10)13-11(14(18)19)4-3-5-12(13)17(20)21/h3-5,10,15H,2,6-9H2,1H3,(H,18,19)
InChIKeyHDNPEIBLQCMTOO-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-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 115542232
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
5-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404768
N-ethyl-N-(2-methyl-6-nitrophenyl)pyrrolidin-3-amine
CID 115553862
2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid
CID 102863152
6-[ethyl(piperidin-4-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114403758
2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid
CID 115932196
3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid
CID 112578001
2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid
CID 112576860
2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
CID 115551024
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid (CID 115932217) is 2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid is CCN(c1c(C(=O)O)cccc1[N+](=O)[O-])C1CCNCC1.
What is the InChIKey of 2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid?
The InChIKey is HDNPEIBLQCMTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-16(10-6-8-15-9-7-10)13-11(14(18)19)4-3-5-12(13)17(20)21/h3-5,10,15H,2,6-9H2,1H3,(H,18,19).
What are the key properties of 2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid?
2-[ethyl(piperidin-4-yl)amino]-3-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 2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 115932217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).