4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid

C14H19N3O4 — CID 61478265

IUPAC4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid
SMILESCCN1CCCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O4/c1-2-16-7-3-4-11(9-16)15-12-6-5-10(14(18)19)8-13(12)17(20)21/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyFPGUCORMYNYHSC-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.19
Rot. Bonds5

About 4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid

4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid (PubChem CID 61478265) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid
PubChem CID61478265
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid
SMILESCCN1CCCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O4/c1-2-16-7-3-4-11(9-16)15-12-6-5-10(14(18)19)8-13(12)17(20)21/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyFPGUCORMYNYHSC-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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

4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 136585433
4-[(3-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 64749237
2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
CID 61171760
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
3-nitro-4-(thiolan-3-ylamino)benzoic acid
CID 103063320
N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 27032497
3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid
CID 65074475
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
CID 60510436

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid (CID 61478265) is 4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid is CCN1CCCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid?
The InChIKey is FPGUCORMYNYHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-16-7-3-4-11(9-16)15-12-6-5-10(14(18)19)8-13(12)17(20)21/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,18,19).
What are the key properties of 4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid?
4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpiperidin-3-yl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 61478265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).