methyl 4-amino-3-(piperidin-1-ylamino)benzoate

C13H19N3O2 — CID 83023232

IUPACmethyl 4-amino-3-(piperidin-1-ylamino)benzoate
SMILESCOC(=O)c1ccc(N)c(NN2CCCCC2)c1
InChIInChI=1S/C13H19N3O2/c1-18-13(17)10-5-6-11(14)12(9-10)15-16-7-3-2-4-8-16/h5-6,9,15H,2-4,7-8,14H2,1H3
InChIKeyDZXPZLXUCIDOTI-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.87
Rot. Bonds3

About methyl 4-amino-3-(piperidin-1-ylamino)benzoate

methyl 4-amino-3-(piperidin-1-ylamino)benzoate (PubChem CID 83023232) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 4-amino-3-(piperidin-1-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(piperidin-1-ylamino)benzoate
PubChem CID83023232
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Namemethyl 4-amino-3-(piperidin-1-ylamino)benzoate
SMILESCOC(=O)c1ccc(N)c(NN2CCCCC2)c1
InChIInChI=1S/C13H19N3O2/c1-18-13(17)10-5-6-11(14)12(9-10)15-16-7-3-2-4-8-16/h5-6,9,15H,2-4,7-8,14H2,1H3
InChIKeyDZXPZLXUCIDOTI-UHFFFAOYSA-N
XLogP1.87
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-(piperidin-1-ylamino)benzoate
CID 83023669
methyl 4-[[2-amino-5-(azepane-1-carbonyl)anilino]methyl]benzoate
CID 20659877
methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate
CID 163242176
methyl 4-amino-3-(3-methylpentan-2-ylamino)benzoate
CID 82785073
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
CID 114167698
methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
4-bromo-2-N-piperidin-1-ylbenzene-1,2-diamine
CID 83003121
methyl 4-amino-3-(3,5-dimethylanilino)benzoate
CID 82784878
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
4,5-dimethoxy-2-N-piperidin-1-ylbenzene-1,2-diamine
CID 83005355
2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid
CID 175243107
methyl 4-amino-3-[2-(methylcarbamoyl)piperidin-1-yl]benzoate
CID 82776524

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(piperidin-1-ylamino)benzoate?
The IUPAC name of methyl 4-amino-3-(piperidin-1-ylamino)benzoate (CID 83023232) is methyl 4-amino-3-(piperidin-1-ylamino)benzoate.
What is the SMILES notation for methyl 4-amino-3-(piperidin-1-ylamino)benzoate?
The canonical SMILES for methyl 4-amino-3-(piperidin-1-ylamino)benzoate is COC(=O)c1ccc(N)c(NN2CCCCC2)c1.
What is the InChIKey of methyl 4-amino-3-(piperidin-1-ylamino)benzoate?
The InChIKey is DZXPZLXUCIDOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-18-13(17)10-5-6-11(14)12(9-10)15-16-7-3-2-4-8-16/h5-6,9,15H,2-4,7-8,14H2,1H3.
What are the key properties of methyl 4-amino-3-(piperidin-1-ylamino)benzoate?
methyl 4-amino-3-(piperidin-1-ylamino)benzoate has a molecular weight of 249.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(piperidin-1-ylamino)benzoate is sourced from PubChem (CID 83023232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).