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

C14H16BrN5O2 — CID 1397291

IUPAC3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
SMILESCCCn1nnc(NC(=O)C=Cc2cc(Br)ccc2OC)n1
InChIInChI=1S/C14H16BrN5O2/c1-3-8-20-18-14(17-19-20)16-13(21)7-4-10-9-11(15)5-6-12(10)22-2/h4-7,9H,3,8H2,1-2H3,(H,16,18,21)
InChIKeyCMRGGCSMRDGPRS-UHFFFAOYSA-N
MW366.22 g/mol
LogP2.51
Rot. Bonds6

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

3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide (PubChem CID 1397291) has the molecular formula C14H16BrN5O2 and a molecular weight of 366.22 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
PubChem CID1397291
Molecular FormulaC14H16BrN5O2
Molecular Weight366.22 g/mol
Exact Mass365.05
IUPAC Name3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
SMILESCCCn1nnc(NC(=O)C=Cc2cc(Br)ccc2OC)n1
InChIInChI=1S/C14H16BrN5O2/c1-3-8-20-18-14(17-19-20)16-13(21)7-4-10-9-11(15)5-6-12(10)22-2/h4-7,9H,3,8H2,1-2H3,(H,16,18,21)
InChIKeyCMRGGCSMRDGPRS-UHFFFAOYSA-N
XLogP2.51
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.51
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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Related Compounds

5-bromo-2-methoxy-N-(2-propyl-2H-tetrazol-5-yl)benzamide
CID 894139
5-bromo-2-methoxy-N-(2-methyltetrazol-5-yl)benzamide
CID 824050
(2E)-3-(5-bromo-2-methoxyphenyl)-N-(2-propyl-2H-tetrazol-5-yl)prop-2-enamide
CID 1397292
N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2,3-difluorophenyl)prop-2-enamide
CID 136651556
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 26210016
N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(4-methylphenyl)prop-2-enamide
CID 136601856
5-bromo-N-(2-ethyltetrazol-5-yl)-2-methoxybenzamide
CID 953153
3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 953406
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 953407
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 1396939
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 1396940
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
CID 3333182

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide (CID 1397291) is 3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide is CCCn1nnc(NC(=O)C=Cc2cc(Br)ccc2OC)n1.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide?
The InChIKey is CMRGGCSMRDGPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O2/c1-3-8-20-18-14(17-19-20)16-13(21)7-4-10-9-11(15)5-6-12(10)22-2/h4-7,9H,3,8H2,1-2H3,(H,16,18,21).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide?
3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide has a molecular weight of 366.22 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 1397291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).