3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid

C14H19N3O4 — CID 82769887

IUPAC3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
SMILESCN1CCC(CNc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N3O4/c1-16-6-4-10(5-7-16)9-15-12-8-11(14(18)19)2-3-13(12)17(20)21/h2-3,8,10,15H,4-7,9H2,1H3,(H,18,19)
InChIKeyOSSZBAZGFVFGLZ-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.05
Rot. Bonds5

About 3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid

3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid (PubChem CID 82769887) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
PubChem CID82769887
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
SMILESCN1CCC(CNc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N3O4/c1-16-6-4-10(5-7-16)9-15-12-8-11(14(18)19)2-3-13(12)17(20)21/h2-3,8,10,15H,4-7,9H2,1H3,(H,18,19)
InChIKeyOSSZBAZGFVFGLZ-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
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

3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid
CID 82784036
3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
CID 82784640
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
CID 82770375
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045
methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate
CID 178135764
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553
3-[(3-methylcyclopentyl)methylamino]-4-nitrobenzamide
CID 107414029
2-[4-[(5-bromo-2-nitroanilino)methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 133368808
3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82768997
3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide
CID 82991901
3-(methylamino)-4-nitrobenzoic acid
CID 22184623

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid?
The IUPAC name of 3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid (CID 82769887) is 3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid is CN1CCC(CNc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid?
The InChIKey is OSSZBAZGFVFGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-16-6-4-10(5-7-16)9-15-12-8-11(14(18)19)2-3-13(12)17(20)21/h2-3,8,10,15H,4-7,9H2,1H3,(H,18,19).
What are the key properties of 3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid?
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid is sourced from PubChem (CID 82769887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).