[2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

C18H23N5O3 — CID 6223671

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)NCCC(C)C
InChIInChI=1S/C18H23N5O3/c1-13(2)9-10-19-17(24)12-26-18(25)16(23-14(3)20-21-22-23)11-15-7-5-4-6-8-15/h4-8,11,13H,9-10,12H2,1-3H3,(H,19,24)/b16-11+
InChIKeyLQMPBFZCLPLKFE-LFIBNONCSA-N
MW357.41 g/mol
LogP1.69
Rot. Bonds8

About [2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

[2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 6223671) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
PubChem CID6223671
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)NCCC(C)C
InChIInChI=1S/C18H23N5O3/c1-13(2)9-10-19-17(24)12-26-18(25)16(23-14(3)20-21-22-23)11-15-7-5-4-6-8-15/h4-8,11,13H,9-10,12H2,1-3H3,(H,19,24)/b16-11+
InChIKeyLQMPBFZCLPLKFE-LFIBNONCSA-N
XLogP1.69
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556978
2-oxopropyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908907
[2-(2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556938
[2-(2-acetylanilino)-2-oxoethyl] 2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 71953083
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908914
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8000110
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 42974913
[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-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 4600545
[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908942
[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-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (CID 6223671) is [2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)NCCC(C)C.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The InChIKey is LQMPBFZCLPLKFE-LFIBNONCSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-13(2)9-10-19-17(24)12-26-18(25)16(23-14(3)20-21-22-23)11-15-7-5-4-6-8-15/h4-8,11,13H,9-10,12H2,1-3H3,(H,19,24)/b16-11+.
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
[2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 357.41 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 6223671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).