methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate

C19H22N2O2 — CID 139406872

IUPACmethyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate
SMILESCOC(=O)c1cc(N)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIInChI=1S/C19H22N2O2/c1-23-19(22)17-10-16(11-18(20)12-17)14-4-2-13(3-5-14)15-6-8-21-9-7-15/h2-5,10-12,15,21H,6-9,20H2,1H3
InChIKeyHGIHMXGWQCVENV-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.19
Rot. Bonds3

About methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate

methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate (PubChem CID 139406872) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate
PubChem CID139406872
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Namemethyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate
SMILESCOC(=O)c1cc(N)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIInChI=1S/C19H22N2O2/c1-23-19(22)17-10-16(11-18(20)12-17)14-4-2-13(3-5-14)15-6-8-21-9-7-15/h2-5,10-12,15,21H,6-9,20H2,1H3
InChIKeyHGIHMXGWQCVENV-UHFFFAOYSA-N
XLogP3.19
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-piperidin-4-ylphenyl)aniline
CID 116988069
methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate
CID 155804257
methyl 5-(4-cyclohexylphenyl)-1H-pyrrole-3-carboxylate
CID 66974561
methyl 3-amino-5-(3-hydroxyphenyl)benzoate
CID 164888360
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-methoxy-3-piperidin-4-ylbenzoate
CID 139793069
4-piperidin-4-ylbenzamide;hydrochloride
CID 68719929
ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate
CID 170758523
4-[4-[4-(4-phenylphenyl)phenyl]phenyl]piperidine
CID 146643621
methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate
CID 99934590
ethyl 2-oxo-2-(4-piperidin-4-ylphenyl)acetate
CID 117407560
methyl 6-cyclopropylnaphthalene-2-carboxylate
CID 54752886

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate?
The IUPAC name of methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate (CID 139406872) is methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate.
What is the SMILES notation for methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate?
The canonical SMILES for methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate is COC(=O)c1cc(N)cc(-c2ccc(C3CCNCC3)cc2)c1.
What is the InChIKey of methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate?
The InChIKey is HGIHMXGWQCVENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-23-19(22)17-10-16(11-18(20)12-17)14-4-2-13(3-5-14)15-6-8-21-9-7-15/h2-5,10-12,15,21H,6-9,20H2,1H3.
What are the key properties of methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate?
methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate has a molecular weight of 310.40 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate is sourced from PubChem (CID 139406872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).