3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide

C22H20N6O5 — CID 71960653

IUPAC3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(-n2nnn(CC(=O)NC3CC3)c2=O)cc1
InChIInChI=1S/C22H20N6O5/c29-20(10-2-14-1-9-18-19(11-14)33-13-32-18)23-16-5-7-17(8-6-16)28-22(31)27(25-26-28)12-21(30)24-15-3-4-15/h1-2,5-11,15H,3-4,12-13H2,(H,23,29)(H,24,30)
InChIKeyJJRNCJYARPBYCY-UHFFFAOYSA-N
MW448.44 g/mol
LogP1.09
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide (PubChem CID 71960653) has the molecular formula C22H20N6O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide
PubChem CID71960653
Molecular FormulaC22H20N6O5
Molecular Weight448.44 g/mol
Exact Mass448.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(-n2nnn(CC(=O)NC3CC3)c2=O)cc1
InChIInChI=1S/C22H20N6O5/c29-20(10-2-14-1-9-18-19(11-14)33-13-32-18)23-16-5-7-17(8-6-16)28-22(31)27(25-26-28)12-21(30)24-15-3-4-15/h1-2,5-11,15H,3-4,12-13H2,(H,23,29)(H,24,30)
InChIKeyJJRNCJYARPBYCY-UHFFFAOYSA-N
XLogP1.09
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
CID 4640056
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
CID 7551622
1-(1,3-benzodioxol-5-yl)-3-[4-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]phenyl]urea
CID 71791069
3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
CID 732203
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide
CID 18565629
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6062228
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
1-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 177382468
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-pyrimidin-2-yloxycyclohexyl)prop-2-enamide
CID 90633289

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide (CID 71960653) is 3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(-n2nnn(CC(=O)NC3CC3)c2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide?
The InChIKey is JJRNCJYARPBYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5/c29-20(10-2-14-1-9-18-19(11-14)33-13-32-18)23-16-5-7-17(8-6-16)28-22(31)27(25-26-28)12-21(30)24-15-3-4-15/h1-2,5-11,15H,3-4,12-13H2,(H,23,29)(H,24,30).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide has a molecular weight of 448.44 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[4-[4-[2-(cyclopropylamino)-2-oxoethyl]-5-oxotetrazol-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 71960653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).