ethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate

C14H26N6O3 — CID 167455278

IUPACethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate
SMILESCCOC(=O)CCNCCC(=O)NCCCn1cc(CN)nn1
InChIInChI=1S/C14H26N6O3/c1-2-23-14(22)5-8-16-7-4-13(21)17-6-3-9-20-11-12(10-15)18-19-20/h11,16H,2-10,15H2,1H3,(H,17,21)
InChIKeyWGLPCDYSYVJJGR-UHFFFAOYSA-N
MW326.40 g/mol
LogP-0.82
Rot. Bonds12

About ethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate

ethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate (PubChem CID 167455278) has the molecular formula C14H26N6O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate
PubChem CID167455278
Molecular FormulaC14H26N6O3
Molecular Weight326.40 g/mol
Exact Mass326.21
IUPAC Nameethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate
SMILESCCOC(=O)CCNCCC(=O)NCCCn1cc(CN)nn1
InChIInChI=1S/C14H26N6O3/c1-2-23-14(22)5-8-16-7-4-13(21)17-6-3-9-20-11-12(10-15)18-19-20/h11,16H,2-10,15H2,1H3,(H,17,21)
InChIKeyWGLPCDYSYVJJGR-UHFFFAOYSA-N
XLogP-0.82
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate?
The IUPAC name of ethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate (CID 167455278) is ethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate is CCOC(=O)CCNCCC(=O)NCCCn1cc(CN)nn1.
What is the InChIKey of ethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate?
The InChIKey is WGLPCDYSYVJJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O3/c1-2-23-14(22)5-8-16-7-4-13(21)17-6-3-9-20-11-12(10-15)18-19-20/h11,16H,2-10,15H2,1H3,(H,17,21).
What are the key properties of ethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate?
ethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate has a molecular weight of 326.40 g/mol, XLogP of -0.82, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[3-[4-(aminomethyl)triazol-1-yl]propylamino]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 167455278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).