5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid

C14H19ClN2O3 — CID 107195975

IUPAC5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
SMILESCOCC1CCN(c2c(Cl)cc(N)cc2C(=O)O)CC1
InChIInChI=1S/C14H19ClN2O3/c1-20-8-9-2-4-17(5-3-9)13-11(14(18)19)6-10(16)7-12(13)15/h6-7,9H,2-5,8,16H2,1H3,(H,18,19)
InChIKeyKGHYTWCKQUUAAV-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.48
Rot. Bonds4

About 5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid

5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid (PubChem CID 107195975) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
PubChem CID107195975
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
SMILESCOCC1CCN(c2c(Cl)cc(N)cc2C(=O)O)CC1
InChIInChI=1S/C14H19ClN2O3/c1-20-8-9-2-4-17(5-3-9)13-11(14(18)19)6-10(16)7-12(13)15/h6-7,9H,2-5,8,16H2,1H3,(H,18,19)
InChIKeyKGHYTWCKQUUAAV-UHFFFAOYSA-N
XLogP2.48
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 107196910
ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate
CID 107193933
ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
CID 107193389
5-amino-3-chloro-2-(4-methylpiperidin-1-yl)benzamide
CID 107192335
4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
CID 64598678
3,5-dichloro-4-(4-ethylpiperidin-1-yl)aniline
CID 106890070
5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
CID 107196307
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
CID 107195883
methyl 5-amino-3-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzoate
CID 107196893
2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 63971544
3,5-dichloro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 79686946
5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid
CID 107195739

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid (CID 107195975) is 5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid is COCC1CCN(c2c(Cl)cc(N)cc2C(=O)O)CC1.
What is the InChIKey of 5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid?
The InChIKey is KGHYTWCKQUUAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-20-8-9-2-4-17(5-3-9)13-11(14(18)19)6-10(16)7-12(13)15/h6-7,9H,2-5,8,16H2,1H3,(H,18,19).
What are the key properties of 5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid?
5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 107195975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).