4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline

C22H32N6O — CID 167231453

IUPAC4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline
SMILESC=C/C=C(\NCC)N1CCN(Cc2cc(OC)c(N)cc2-c2cnn(C)c2)CC1
InChIInChI=1S/C22H32N6O/c1-5-7-22(24-6-2)28-10-8-27(9-11-28)16-17-12-21(29-4)20(23)13-19(17)18-14-25-26(3)15-18/h5,7,12-15,24H,1,6,8-11,16,23H2,2-4H3/b22-7+
InChIKeyQZRAAIPUIQETFO-QPJQQBGISA-N
MW396.54 g/mol
LogP2.43
Rot. Bonds8

About 4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline

4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline (PubChem CID 167231453) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline
PubChem CID167231453
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline
SMILESC=C/C=C(\NCC)N1CCN(Cc2cc(OC)c(N)cc2-c2cnn(C)c2)CC1
InChIInChI=1S/C22H32N6O/c1-5-7-22(24-6-2)28-10-8-27(9-11-28)16-17-12-21(29-4)20(23)13-19(17)18-14-25-26(3)15-18/h5,7,12-15,24H,1,6,8-11,16,23H2,2-4H3/b22-7+
InChIKeyQZRAAIPUIQETFO-QPJQQBGISA-N
XLogP2.43
TPSA71.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine
CID 61033659
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-(1-methylpyrazol-4-yl)benzene-1,4-diamine
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2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)aniline
CID 166710949
2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylpiperazin-1-yl)aniline
CID 168838432
4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline
CID 170258387
2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
CID 168838663
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111303014
2-methoxy-4-[4-(1-methylcyclopropyl)piperazin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
CID 168838627
2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline?
The IUPAC name of 4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline (CID 167231453) is 4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline.
What is the SMILES notation for 4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline?
The canonical SMILES for 4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline is C=C/C=C(\NCC)N1CCN(Cc2cc(OC)c(N)cc2-c2cnn(C)c2)CC1.
What is the InChIKey of 4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline?
The InChIKey is QZRAAIPUIQETFO-QPJQQBGISA-N. The full InChI is InChI=1S/C22H32N6O/c1-5-7-22(24-6-2)28-10-8-27(9-11-28)16-17-12-21(29-4)20(23)13-19(17)18-14-25-26(3)15-18/h5,7,12-15,24H,1,6,8-11,16,23H2,2-4H3/b22-7+.
What are the key properties of 4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline?
4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline has a molecular weight of 396.54 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline is sourced from PubChem (CID 167231453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).