(E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide

C17H28N4O4 — CID 167221489

IUPAC(E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
SMILESCCC(=O)/C=C/C(=O)NCc1cn(CCOCCOCC(C)C)nn1
InChIInChI=1S/C17H28N4O4/c1-4-16(22)5-6-17(23)18-11-15-12-21(20-19-15)7-8-24-9-10-25-13-14(2)3/h5-6,12,14H,4,7-11,13H2,1-3H3,(H,18,23)/b6-5+
InChIKeyKBVAPAQNRMNPLW-AATRIKPKSA-N
MW352.44 g/mol
LogP1.12
Rot. Bonds13

About (E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide

(E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide (PubChem CID 167221489) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is (E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
PubChem CID167221489
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name(E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
SMILESCCC(=O)/C=C/C(=O)NCc1cn(CCOCCOCC(C)C)nn1
InChIInChI=1S/C17H28N4O4/c1-4-16(22)5-6-17(23)18-11-15-12-21(20-19-15)7-8-24-9-10-25-13-14(2)3/h5-6,12,14H,4,7-11,13H2,1-3H3,(H,18,23)/b6-5+
InChIKeyKBVAPAQNRMNPLW-AATRIKPKSA-N
XLogP1.12
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-methyl-N-[[1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167420731
(Z)-5-methyl-N-[[1-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide
CID 167420656
ethane;(Z)-5-methyl-4-oxo-N-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]hex-2-enamide
CID 178007945
N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 106449883
2-methyl-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]propan-1-amine
CID 106449803
2-methylpropyl 3-[4-[[[(Z)-4-oxopent-2-enoyl]amino]methyl]triazol-1-yl]propanoate;molecular hydrogen
CID 178007764
2-methylpropyl 3-[4-[4-[[(E)-4-oxohex-2-enoyl]amino]butyl]triazol-1-yl]propanoate
CID 178007512
propyl 3-[4-[[[(Z)-5-methyl-4-oxohex-2-enoyl]amino]methyl]triazol-1-yl]propanoate
CID 170044800
4-(2-chloroethyl)-1-[2-(2-methylpropoxy)ethyl]triazole
CID 106456469
2-methyl-N-[2-[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethyl]propanamide
CID 157240697
N-[2-[2-[2-(4-ethyltriazol-1-yl)ethoxy]ethoxy]ethyl]acetamide
CID 156664422
N-[[1-(2-propoxyethyl)triazol-4-yl]methyl]ethanamine
CID 62450786

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The IUPAC name of (E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide (CID 167221489) is (E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide.
What is the SMILES notation for (E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The canonical SMILES for (E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide is CCC(=O)/C=C/C(=O)NCc1cn(CCOCCOCC(C)C)nn1.
What is the InChIKey of (E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
The InChIKey is KBVAPAQNRMNPLW-AATRIKPKSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-4-16(22)5-6-17(23)18-11-15-12-21(20-19-15)7-8-24-9-10-25-13-14(2)3/h5-6,12,14H,4,7-11,13H2,1-3H3,(H,18,23)/b6-5+.
What are the key properties of (E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide?
(E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide has a molecular weight of 352.44 g/mol, XLogP of 1.12, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-[2-[2-(2-methylpropoxy)ethoxy]ethyl]triazol-4-yl]methyl]-4-oxohex-2-enamide is sourced from PubChem (CID 167221489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).