2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate

C13H22N4O2 — CID 123613142

IUPAC2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cn(CCCN(C)C)nn1
InChIInChI=1S/C13H22N4O2/c1-11(2)13(18)19-9-6-12-10-17(15-14-12)8-5-7-16(3)4/h10H,1,5-9H2,2-4H3
InChIKeyGKLHFSXCIUXEDG-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.89
Rot. Bonds8

About 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate

2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate (PubChem CID 123613142) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate
PubChem CID123613142
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cn(CCCN(C)C)nn1
InChIInChI=1S/C13H22N4O2/c1-11(2)13(18)19-9-6-12-10-17(15-14-12)8-5-7-16(3)4/h10H,1,5-9H2,2-4H3
InChIKeyGKLHFSXCIUXEDG-UHFFFAOYSA-N
XLogP0.89
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid
CID 107461296
2-amino-3-[1-[3-(dimethylamino)propyl]triazol-4-yl]propanoic acid
CID 114526544
8-(dimethylamino)octyl 2-methylprop-2-enoate;hydrobromide
CID 141499392
2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161393762
[1-[2-(dimethylamino)ethyl]triazol-4-yl]methanol
CID 62399765
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethoxy]-N,N-dimethylpropan-1-amine
CID 62458826
3-[[1-[2-(dimethylamino)ethyl]triazol-4-yl]methoxy]propan-1-ol
CID 165456647
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(dimethylamino)propyl]-N-(2-methoxyethyl)acetamide
CID 115459440
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
CID 104538857

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate (CID 123613142) is 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cn(CCCN(C)C)nn1.
What is the InChIKey of 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is GKLHFSXCIUXEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-11(2)13(18)19-9-6-12-10-17(15-14-12)8-5-7-16(3)4/h10H,1,5-9H2,2-4H3.
What are the key properties of 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate?
2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 266.34 g/mol, XLogP of 0.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylamino)propyl]triazol-4-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 123613142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).