1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

C22H25N5O4 — CID 118236270

IUPAC1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(C(=O)/C=C/N(C)C)cc1C
InChIInChI=1S/C22H25N5O4/c1-15-13-16(19(28)11-12-25(2)3)9-10-20(15)31-14-17-18(7-6-8-21(17)30-5)27-22(29)26(4)23-24-27/h6-13H,14H2,1-5H3/b12-11+
InChIKeyAJXFRSWPIXZETD-VAWYXSNFSA-N
MW423.47 g/mol
LogP2.12
Rot. Bonds8

About 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (PubChem CID 118236270) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
PubChem CID118236270
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1COc1ccc(C(=O)/C=C/N(C)C)cc1C
InChIInChI=1S/C22H25N5O4/c1-15-13-16(19(28)11-12-25(2)3)9-10-20(15)31-14-17-18(7-6-8-21(17)30-5)27-22(29)26(4)23-24-27/h6-13H,14H2,1-5H3/b12-11+
InChIKeyAJXFRSWPIXZETD-VAWYXSNFSA-N
XLogP2.12
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236353
1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368282
1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118522258
1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121384769
1-[3-ethoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966876
1-[3-methoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966878
1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea
CID 129110080
1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368291
1-[3-methoxy-2-[[2-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236326
1-[2-[[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 121464179
1-[2-[[4-(1-butylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236245
1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 90262002

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (CID 118236270) is 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is COc1cccc(-n2nnn(C)c2=O)c1COc1ccc(C(=O)/C=C/N(C)C)cc1C.
What is the InChIKey of 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The InChIKey is AJXFRSWPIXZETD-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-15-13-16(19(28)11-12-25(2)3)9-10-20(15)31-14-17-18(7-6-8-21(17)30-5)27-22(29)26(4)23-24-27/h6-13H,14H2,1-5H3/b12-11+.
What are the key properties of 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one has a molecular weight of 423.47 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).