methyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate

C16H23N5O2 — CID 118865750

IUPACmethyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate
SMILESCOC(=O)CC(C)N(CCN)c1cc(C)ccc1-n1nccn1
InChIInChI=1S/C16H23N5O2/c1-12-4-5-14(21-18-7-8-19-21)15(10-12)20(9-6-17)13(2)11-16(22)23-3/h4-5,7-8,10,13H,6,9,11,17H2,1-3H3
InChIKeyAPAXHAUENFKVJV-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.29
Rot. Bonds7

About methyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate

methyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate (PubChem CID 118865750) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate
PubChem CID118865750
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Namemethyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate
SMILESCOC(=O)CC(C)N(CCN)c1cc(C)ccc1-n1nccn1
InChIInChI=1S/C16H23N5O2/c1-12-4-5-14(21-18-7-8-19-21)15(10-12)20(9-6-17)13(2)11-16(22)23-3/h4-5,7-8,10,13H,6,9,11,17H2,1-3H3
InChIKeyAPAXHAUENFKVJV-UHFFFAOYSA-N
XLogP1.29
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate?
The IUPAC name of methyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate (CID 118865750) is methyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate.
What is the SMILES notation for methyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate?
The canonical SMILES for methyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate is COC(=O)CC(C)N(CCN)c1cc(C)ccc1-n1nccn1.
What is the InChIKey of methyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate?
The InChIKey is APAXHAUENFKVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-12-4-5-14(21-18-7-8-19-21)15(10-12)20(9-6-17)13(2)11-16(22)23-3/h4-5,7-8,10,13H,6,9,11,17H2,1-3H3.
What are the key properties of methyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate?
methyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate has a molecular weight of 317.39 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-(2-aminoethyl)-5-methyl-2-(triazol-2-yl)anilino]butanoate is sourced from PubChem (CID 118865750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).