ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate

C16H25N3O2 — CID 115934678

IUPACethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCC1CCCCN1C
InChIInChI=1S/C16H25N3O2/c1-3-21-16(20)13-8-6-9-14(17)15(13)18-11-12-7-4-5-10-19(12)2/h6,8-9,12,18H,3-5,7,10-11,17H2,1-2H3
InChIKeyVCXOSYIZZPOCEN-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.34
Rot. Bonds5

About ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate

ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate (PubChem CID 115934678) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate
PubChem CID115934678
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nameethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCC1CCCCN1C
InChIInChI=1S/C16H25N3O2/c1-3-21-16(20)13-8-6-9-14(17)15(13)18-11-12-7-4-5-10-19(12)2/h6,8-9,12,18H,3-5,7,10-11,17H2,1-2H3
InChIKeyVCXOSYIZZPOCEN-UHFFFAOYSA-N
XLogP2.34
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.34
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

3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 112578645
ethyl 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115545628
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate
CID 115934645
ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate
CID 114109400
ethyl 3-amino-2-(thiolan-3-ylmethylamino)benzoate
CID 107297989
ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate
CID 115935115
3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
CID 106022154
ethyl 3-amino-2-(2-cyclopropylethylamino)benzoate
CID 112579170
ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
CID 115547213
3-amino-N-[(1-methylpiperidin-2-yl)methyl]pyridine-2-carboxamide
CID 113447691
2-amino-6-methoxy-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81420315

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate (CID 115934678) is ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate is CCOC(=O)c1cccc(N)c1NCC1CCCCN1C.
What is the InChIKey of ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate?
The InChIKey is VCXOSYIZZPOCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-21-16(20)13-8-6-9-14(17)15(13)18-11-12-7-4-5-10-19(12)2/h6,8-9,12,18H,3-5,7,10-11,17H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate?
ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate has a molecular weight of 291.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate is sourced from PubChem (CID 115934678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).