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

C14H21N3O2 — CID 83023669

IUPACethyl 3-amino-4-(piperidin-1-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NN2CCCCC2)c(N)c1
InChIInChI=1S/C14H21N3O2/c1-2-19-14(18)11-6-7-13(12(15)10-11)16-17-8-4-3-5-9-17/h6-7,10,16H,2-5,8-9,15H2,1H3
InChIKeyFKSTVHNRANBWEO-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.26
Rot. Bonds4

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

ethyl 3-amino-4-(piperidin-1-ylamino)benzoate (PubChem CID 83023669) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 3-amino-4-(piperidin-1-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(piperidin-1-ylamino)benzoate
PubChem CID83023669
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Nameethyl 3-amino-4-(piperidin-1-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NN2CCCCC2)c(N)c1
InChIInChI=1S/C14H21N3O2/c1-2-19-14(18)11-6-7-13(12(15)10-11)16-17-8-4-3-5-9-17/h6-7,10,16H,2-5,8-9,15H2,1H3
InChIKeyFKSTVHNRANBWEO-UHFFFAOYSA-N
XLogP2.26
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.26
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

methyl 4-amino-3-(piperidin-1-ylamino)benzoate
CID 83023232
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836
ethyl 3-amino-4-[(4-methylmorpholin-2-yl)methylamino]benzoate
CID 79072138
ethyl 3-amino-4-(3,5-difluoroanilino)benzoate
CID 61306739
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
ethyl 3-amino-4-(1-aminocyclohexyl)benzoate
CID 22669240
ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate
CID 61466557

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(piperidin-1-ylamino)benzoate?
The IUPAC name of ethyl 3-amino-4-(piperidin-1-ylamino)benzoate (CID 83023669) is ethyl 3-amino-4-(piperidin-1-ylamino)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(piperidin-1-ylamino)benzoate?
The canonical SMILES for ethyl 3-amino-4-(piperidin-1-ylamino)benzoate is CCOC(=O)c1ccc(NN2CCCCC2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(piperidin-1-ylamino)benzoate?
The InChIKey is FKSTVHNRANBWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-19-14(18)11-6-7-13(12(15)10-11)16-17-8-4-3-5-9-17/h6-7,10,16H,2-5,8-9,15H2,1H3.
What are the key properties of ethyl 3-amino-4-(piperidin-1-ylamino)benzoate?
ethyl 3-amino-4-(piperidin-1-ylamino)benzoate has a molecular weight of 263.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(piperidin-1-ylamino)benzoate is sourced from PubChem (CID 83023669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).