2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid

C15H22FN3O2 — CID 114516577

IUPAC2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
SMILESCN1CCC(CCNc2cc(C(=O)O)c(N)cc2F)CC1
InChIInChI=1S/C15H22FN3O2/c1-19-6-3-10(4-7-19)2-5-18-14-8-11(15(20)21)13(17)9-12(14)16/h8-10,18H,2-7,17H2,1H3,(H,20,21)
InChIKeyYJNKABUZQZTMKR-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.25
Rot. Bonds5

About 2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid

2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid (PubChem CID 114516577) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
PubChem CID114516577
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
SMILESCN1CCC(CCNc2cc(C(=O)O)c(N)cc2F)CC1
InChIInChI=1S/C15H22FN3O2/c1-19-6-3-10(4-7-19)2-5-18-14-8-11(15(20)21)13(17)9-12(14)16/h8-10,18H,2-7,17H2,1H3,(H,20,21)
InChIKeyYJNKABUZQZTMKR-UHFFFAOYSA-N
XLogP2.25
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516573
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574
methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate
CID 63425766
5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzamide
CID 114516569
2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid
CID 62978741
[4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone
CID 66552910
methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate
CID 114516560
4,5-dichloro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine
CID 114514955
3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 114515804
2-amino-5-fluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 114514864
3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine
CID 114514963
2,4-diamino-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 114514867

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid (CID 114516577) is 2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid is CN1CCC(CCNc2cc(C(=O)O)c(N)cc2F)CC1.
What is the InChIKey of 2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The InChIKey is YJNKABUZQZTMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-19-6-3-10(4-7-19)2-5-18-14-8-11(15(20)21)13(17)9-12(14)16/h8-10,18H,2-7,17H2,1H3,(H,20,21).
What are the key properties of 2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid is sourced from PubChem (CID 114516577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).