2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide

C16H21BrN4O2 — CID 67607828

IUPAC2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)COc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C16H21BrN4O2/c1-16(2,3)18-13(22)9-23-12-7-6-11-15(14(12)17)19-20-21(11)8-10-4-5-10/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,22)
InChIKeyCDMWNMJPRLUOLJ-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.90
Rot. Bonds5

About 2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide

2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide (PubChem CID 67607828) has the molecular formula C16H21BrN4O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is 2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide
PubChem CID67607828
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27 g/mol
Exact Mass380.08
IUPAC Name2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)COc1ccc2c(nnn2CC2CC2)c1Br
InChIInChI=1S/C16H21BrN4O2/c1-16(2,3)18-13(22)9-23-12-7-6-11-15(14(12)17)19-20-21(11)8-10-4-5-10/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,22)
InChIKeyCDMWNMJPRLUOLJ-UHFFFAOYSA-N
XLogP2.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide?
The IUPAC name of 2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide (CID 67607828) is 2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide?
The canonical SMILES for 2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide is CC(C)(C)NC(=O)COc1ccc2c(nnn2CC2CC2)c1Br.
What is the InChIKey of 2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide?
The InChIKey is CDMWNMJPRLUOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2/c1-16(2,3)18-13(22)9-23-12-7-6-11-15(14(12)17)19-20-21(11)8-10-4-5-10/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,22).
What are the key properties of 2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide?
2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide has a molecular weight of 381.27 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide is sourced from PubChem (CID 67607828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).