3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide

C14H15Br2N5O2 — CID 3333182

IUPAC3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
SMILESCCCn1nnc(NC(=O)C=Cc2cc(Br)cc(Br)c2OC)n1
InChIInChI=1S/C14H15Br2N5O2/c1-3-6-21-19-14(18-20-21)17-12(22)5-4-9-7-10(15)8-11(16)13(9)23-2/h4-5,7-8H,3,6H2,1-2H3,(H,17,19,22)
InChIKeyNUEDGIOYPVINNG-UHFFFAOYSA-N
MW445.12 g/mol
LogP3.27
Rot. Bonds6

About 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide

3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide (PubChem CID 3333182) has the molecular formula C14H15Br2N5O2 and a molecular weight of 445.12 g/mol. Its IUPAC name is 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
PubChem CID3333182
Molecular FormulaC14H15Br2N5O2
Molecular Weight445.12 g/mol
Exact Mass442.96
IUPAC Name3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
SMILESCCCn1nnc(NC(=O)C=Cc2cc(Br)cc(Br)c2OC)n1
InChIInChI=1S/C14H15Br2N5O2/c1-3-6-21-19-14(18-20-21)17-12(22)5-4-9-7-10(15)8-11(16)13(9)23-2/h4-5,7-8H,3,6H2,1-2H3,(H,17,19,22)
InChIKeyNUEDGIOYPVINNG-UHFFFAOYSA-N
XLogP3.27
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.12
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide?
The IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide (CID 3333182) is 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide.
What is the SMILES notation for 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide?
The canonical SMILES for 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide is CCCn1nnc(NC(=O)C=Cc2cc(Br)cc(Br)c2OC)n1.
What is the InChIKey of 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide?
The InChIKey is NUEDGIOYPVINNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2N5O2/c1-3-6-21-19-14(18-20-21)17-12(22)5-4-9-7-10(15)8-11(16)13(9)23-2/h4-5,7-8H,3,6H2,1-2H3,(H,17,19,22).
What are the key properties of 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide?
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide has a molecular weight of 445.12 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 3333182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).