3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid

C14H19N3O4 — CID 61223435

IUPAC3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCCC(NC(=O)Nc2ccc(C(=O)O)cc2O)C1
InChIInChI=1S/C14H19N3O4/c1-17-6-2-3-10(8-17)15-14(21)16-11-5-4-9(13(19)20)7-12(11)18/h4-5,7,10,18H,2-3,6,8H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyANIYPLWKRBBBHK-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.31
Rot. Bonds3

About 3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid

3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 61223435) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
PubChem CID61223435
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCCC(NC(=O)Nc2ccc(C(=O)O)cc2O)C1
InChIInChI=1S/C14H19N3O4/c1-17-6-2-3-10(8-17)15-14(21)16-11-5-4-9(13(19)20)7-12(11)18/h4-5,7,10,18H,2-3,6,8H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyANIYPLWKRBBBHK-UHFFFAOYSA-N
XLogP1.31
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223434
3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 63189763
5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223094
4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 107814051
2-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223257
2-methyl-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 62948908
5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 61465254
1-(3-aminophenyl)-3-(1-methylpiperidin-3-yl)urea
CID 61222902
5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 61465498
3-amino-4-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 61211762
3-hydroxy-4-[(3-hydroxypiperidine-1-carbonyl)amino]benzoic acid
CID 61435039
4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-3-hydroxybenzoic acid
CID 61202694

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid (CID 61223435) is 3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid is CN1CCCC(NC(=O)Nc2ccc(C(=O)O)cc2O)C1.
What is the InChIKey of 3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is ANIYPLWKRBBBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-17-6-2-3-10(8-17)15-14(21)16-11-5-4-9(13(19)20)7-12(11)18/h4-5,7,10,18H,2-3,6,8H2,1H3,(H,19,20)(H2,15,16,21).
What are the key properties of 3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid?
3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 61223435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).