1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide

C16H24N4O2 — CID 51297094

IUPAC1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCCCOCC(C)C)ccc21
InChIInChI=1S/C16H24N4O2/c1-4-20-15-7-6-13(10-14(15)18-19-20)16(21)17-8-5-9-22-11-12(2)3/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,17,21)
InChIKeyJEEWJOWLLGYAEF-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.24
Rot. Bonds8

About 1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide

1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide (PubChem CID 51297094) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide
PubChem CID51297094
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCCCOCC(C)C)ccc21
InChIInChI=1S/C16H24N4O2/c1-4-20-15-7-6-13(10-14(15)18-19-20)16(21)17-8-5-9-22-11-12(2)3/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,17,21)
InChIKeyJEEWJOWLLGYAEF-UHFFFAOYSA-N
XLogP2.24
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
1-ethyl-N-(6-hydroxyhexyl)benzotriazole-5-carboxamide
CID 103918979
1-ethyl-N-(3-hydroxy-2-methylpropyl)benzotriazole-5-carboxamide
CID 65031697
1-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzotriazole-5-carboxamide
CID 60552393
1-ethyl-N-(3-ethyl-2-hydroxypentyl)benzotriazole-5-carboxamide
CID 111115972
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
1-ethyl-N-[4-(N-methylanilino)butyl]benzotriazole-5-carboxamide
CID 60566120
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 26775714
N-[[4-(ethoxymethyl)phenyl]methyl]-1-ethylbenzotriazole-5-carboxamide
CID 30873001
1-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)benzotriazole-5-carboxamide
CID 109380792
1-ethyl-N-[2-[(2S)-oxolan-2-yl]ethyl]benzotriazole-5-carboxamide
CID 30894759

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide (CID 51297094) is 1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)NCCCOCC(C)C)ccc21.
What is the InChIKey of 1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide?
The InChIKey is JEEWJOWLLGYAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-4-20-15-7-6-13(10-14(15)18-19-20)16(21)17-8-5-9-22-11-12(2)3/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,17,21).
What are the key properties of 1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide?
1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[3-(2-methylpropoxy)propyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 51297094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).