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

C22H25N5O3 — CID 118236353

IUPAC1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(C(=O)/C=C/N(C)C)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H25N5O3/c1-15-7-6-8-19(27-22(29)26(5)23-24-27)18(15)14-30-21-10-9-17(13-16(21)2)20(28)11-12-25(3)4/h6-13H,14H2,1-5H3/b12-11+
InChIKeyOUOMQHUDBQUOOD-VAWYXSNFSA-N
MW407.47 g/mol
LogP2.42
Rot. Bonds7

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

1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118236353) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118236353
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(C(=O)/C=C/N(C)C)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C22H25N5O3/c1-15-7-6-8-19(27-22(29)26(5)23-24-27)18(15)14-30-21-10-9-17(13-16(21)2)20(28)11-12-25(3)4/h6-13H,14H2,1-5H3/b12-11+
InChIKeyOUOMQHUDBQUOOD-VAWYXSNFSA-N
XLogP2.42
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236270
1-[2-[(4-acetyl-2-bromophenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262178
1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236393
1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262035
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546
1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382578
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445
1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569
1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 122413878
1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90262136
1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 122492517
1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290399

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118236353) is 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cc(C(=O)/C=C/N(C)C)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is OUOMQHUDBQUOOD-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-7-6-8-19(27-22(29)26(5)23-24-27)18(15)14-30-21-10-9-17(13-16(21)2)20(28)11-12-25(3)4/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-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 407.47 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).