[2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

C21H22N6O3 — CID 8000110

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C21H22N6O3/c1-15-23-24-25-27(15)19(13-16-7-5-4-6-8-16)21(29)30-14-20(28)22-17-9-11-18(12-10-17)26(2)3/h4-13H,14H2,1-3H3,(H,22,28)/b19-13-
InChIKeyGBQDWWLECCLVDF-UYRXBGFRSA-N
MW406.45 g/mol
LogP2.23
Rot. Bonds7

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 8000110) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
PubChem CID8000110
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C21H22N6O3/c1-15-23-24-25-27(15)19(13-16-7-5-4-6-8-16)21(29)30-14-20(28)22-17-9-11-18(12-10-17)26(2)3/h4-13H,14H2,1-3H3,(H,22,28)/b19-13-
InChIKeyGBQDWWLECCLVDF-UYRXBGFRSA-N
XLogP2.23
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 4600545
[2-(2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556938
[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908942
[2-(2-acetylanilino)-2-oxoethyl] 2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 71953083
2-oxopropyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908907
[2-oxo-2-(2-phenoxyanilino)ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 29324548
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572832
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908914
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 42974913
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8896476
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6519339
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556928

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (CID 8000110) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The InChIKey is GBQDWWLECCLVDF-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-15-23-24-25-27(15)19(13-16-7-5-4-6-8-16)21(29)30-14-20(28)22-17-9-11-18(12-10-17)26(2)3/h4-13H,14H2,1-3H3,(H,22,28)/b19-13-.
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 406.45 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 8000110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).