3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide

C23H42N4O4 — CID 138737710

IUPAC3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide
SMILESCCC(C)CCCCn1cc(CCC(=O)NCCOCCOCC(=O)C(C)CC)nn1
InChIInChI=1S/C23H42N4O4/c1-5-19(3)9-7-8-13-27-17-21(25-26-27)10-11-23(29)24-12-14-30-15-16-31-18-22(28)20(4)6-2/h17,19-20H,5-16,18H2,1-4H3,(H,24,29)
InChIKeyKFNCTYSQCBPGES-UHFFFAOYSA-N
MW438.61 g/mol
LogP3.19
Rot. Bonds19

About 3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide

3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide (PubChem CID 138737710) has the molecular formula C23H42N4O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide
PubChem CID138737710
Molecular FormulaC23H42N4O4
Molecular Weight438.61 g/mol
Exact Mass438.32
IUPAC Name3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide
SMILESCCC(C)CCCCn1cc(CCC(=O)NCCOCCOCC(=O)C(C)CC)nn1
InChIInChI=1S/C23H42N4O4/c1-5-19(3)9-7-8-13-27-17-21(25-26-27)10-11-23(29)24-12-14-30-15-16-31-18-22(28)20(4)6-2/h17,19-20H,5-16,18H2,1-4H3,(H,24,29)
InChIKeyKFNCTYSQCBPGES-UHFFFAOYSA-N
XLogP3.19
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[2-[2-[2-[2-[2-[4-(5-methylhexyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 169018887
N-[2-[2-[2-[2-[2-[1-(2-propoxyethyl)triazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 176686546
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 162030365
6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid
CID 122551402
3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 178080688
2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 164970663
(1-butyltriazol-4-yl)methyl 5-[2-(2-methoxyethoxy)ethylamino]-4-methyl-5-oxopentanoate
CID 162217817
4-hydroxy-N-[2-[2-(4-methylhexoxy)ethoxy]ethyl]butanamide
CID 163400778
4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
CID 167447960
3-[4-(4-methyl-3-oxopentyl)triazol-1-yl]-N-propylpropanamide;molecular hydrogen
CID 178007494
N'-[2-[2-[2-[2-[2-[2-[[(5S)-5-methylheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]-N-[(5R)-5-methyl-7-oxooctyl]pentanediamide
CID 123464565
4-[2-[2-[2-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138710009

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide?
The IUPAC name of 3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide (CID 138737710) is 3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide?
The canonical SMILES for 3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide is CCC(C)CCCCn1cc(CCC(=O)NCCOCCOCC(=O)C(C)CC)nn1.
What is the InChIKey of 3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide?
The InChIKey is KFNCTYSQCBPGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O4/c1-5-19(3)9-7-8-13-27-17-21(25-26-27)10-11-23(29)24-12-14-30-15-16-31-18-22(28)20(4)6-2/h17,19-20H,5-16,18H2,1-4H3,(H,24,29).
What are the key properties of 3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide?
3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide has a molecular weight of 438.61 g/mol, XLogP of 3.19, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide is sourced from PubChem (CID 138737710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).