(Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one

C19H19N5O2 — CID 2825455

IUPAC(Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one
SMILESCOc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H19N5O2/c1-23(2)13-17(18(25)14-7-5-4-6-8-14)19-20-21-22-24(19)15-9-11-16(26-3)12-10-15/h4-13H,1-3H3/b17-13+
InChIKeyXWWWVPVXSKEYFC-GHRIWEEISA-N
MW349.39 g/mol
LogP2.46
Rot. Bonds6

About (Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one

(Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one (PubChem CID 2825455) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one
PubChem CID2825455
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name(Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one
SMILESCOc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H19N5O2/c1-23(2)13-17(18(25)14-7-5-4-6-8-14)19-20-21-22-24(19)15-9-11-16(26-3)12-10-15/h4-13H,1-3H3/b17-13+
InChIKeyXWWWVPVXSKEYFC-GHRIWEEISA-N
XLogP2.46
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-{[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-1-phenylethanone
CID 659783
[2-({2-[1-(4-methoxyphenyl)-1H-tetraazol-5-yl]vinyl}amino)phenyl](phenyl)methanone
CID 6293650
1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360425
N-((1-(4-methoxyphenyl)-1H-tetrazol-5-yl)methyl)-3-(trifluoromethyl)benzamide
CID 16799188
(E)-1-phenyl-3-[2-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
CID 155510819
(E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 155531179
(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 171352894
1-Benzyl-5-[1-(4-methoxyphenyl)tetrazol-5-yl]-5-methylpyrrolidin-2-one
CID 53383716
1-(4-Propylphenyl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 2534669
(2Z)-3-(dimethylamino)-1-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)(1,2,3,4-tetra azol-5-yl)]prop-2-en-1-one
CID 2802087
4-[1-(4-Methoxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylbutan-1-one
CID 4880813
1-(4-((1-(4-ethoxyphenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)-2-phenylbutan-1-one
CID 44049111

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one (CID 2825455) is (Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one is COc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2ccccc2)cc1.
What is the InChIKey of (Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one?
The InChIKey is XWWWVPVXSKEYFC-GHRIWEEISA-N. The full InChI is InChI=1S/C19H19N5O2/c1-23(2)13-17(18(25)14-7-5-4-6-8-14)19-20-21-22-24(19)15-9-11-16(26-3)12-10-15/h4-13H,1-3H3/b17-13+.
What are the key properties of (Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one?
(Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one has a molecular weight of 349.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2825455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).