4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid

C14H16N2O4 — CID 18762687

IUPAC4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid
SMILESO=C1CCC(CNCc2ccc(C(=O)O)cc2)C(=O)N1
InChIInChI=1S/C14H16N2O4/c17-12-6-5-11(13(18)16-12)8-15-7-9-1-3-10(4-2-9)14(19)20/h1-4,11,15H,5-8H2,(H,19,20)(H,16,17,18)
InChIKeyNRWAAGFSHXMPEK-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.53
Rot. Bonds5

About 4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid

4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid (PubChem CID 18762687) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid
PubChem CID18762687
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid
SMILESO=C1CCC(CNCc2ccc(C(=O)O)cc2)C(=O)N1
InChIInChI=1S/C14H16N2O4/c17-12-6-5-11(13(18)16-12)8-15-7-9-1-3-10(4-2-9)14(19)20/h1-4,11,15H,5-8H2,(H,19,20)(H,16,17,18)
InChIKeyNRWAAGFSHXMPEK-UHFFFAOYSA-N
XLogP0.53
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 64912854
(2S)-2-[(2,6-dioxopiperidin-3-yl)methylamino]-3-phenylpropanoic acid
CID 141037172
2-[(2,6-dioxopiperidin-3-yl)methylamino]-3-phenylpropanoic acid
CID 174434170
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
CID 122034425
4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid
CID 166069290
4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid
CID 122034931
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
methyl 2-(2,6-dioxopiperidin-3-yl)acetate
CID 138460854
4-[[[3-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
CID 122031828

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid (CID 18762687) is 4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid is O=C1CCC(CNCc2ccc(C(=O)O)cc2)C(=O)N1.
What is the InChIKey of 4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid?
The InChIKey is NRWAAGFSHXMPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-12-6-5-11(13(18)16-12)8-15-7-9-1-3-10(4-2-9)14(19)20/h1-4,11,15H,5-8H2,(H,19,20)(H,16,17,18).
What are the key properties of 4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid?
4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 18762687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).