[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C26H32N4O3 — CID 19329795

IUPAC[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3cnn(C)c3)CC2)cc1COc1cc(C)ccc1C
InChIInChI=1S/C26H32N4O3/c1-19-5-6-20(2)25(13-19)33-18-23-14-22(7-8-24(23)32-4)26(31)30-11-9-29(10-12-30)17-21-15-27-28(3)16-21/h5-8,13-16H,9-12,17-18H2,1-4H3
InChIKeyCWHGTFOQPWHBJV-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.58
Rot. Bonds7

About [3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19329795) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is [3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19329795
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3cnn(C)c3)CC2)cc1COc1cc(C)ccc1C
InChIInChI=1S/C26H32N4O3/c1-19-5-6-20(2)25(13-19)33-18-23-14-22(7-8-24(23)32-4)26(31)30-11-9-29(10-12-30)17-21-15-27-28(3)16-21/h5-8,13-16H,9-12,17-18H2,1-4H3
InChIKeyCWHGTFOQPWHBJV-UHFFFAOYSA-N
XLogP3.58
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methanone
CID 19333465
(3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905497
(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434
(4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86938543
[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331403
N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
CID 19283421
(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
3-[(2,5-dimethylphenoxy)methyl]-4-methoxy-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19410996
(4-benzylpiperazin-1-yl)-(3-ethyl-4-methoxyphenyl)methanone
CID 23766923
[5-[(2-methylphenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331391
3-[(2,5-dimethylphenoxy)methyl]-4-methoxy-N-(1-methylpyrazol-3-yl)benzamide
CID 19405069

Frequently Asked Questions

What is the IUPAC name of [3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19329795) is [3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(Cc3cnn(C)c3)CC2)cc1COc1cc(C)ccc1C.
What is the InChIKey of [3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is CWHGTFOQPWHBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-19-5-6-20(2)25(13-19)33-18-23-14-22(7-8-24(23)32-4)26(31)30-11-9-29(10-12-30)17-21-15-27-28(3)16-21/h5-8,13-16H,9-12,17-18H2,1-4H3.
What are the key properties of [3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 448.57 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19329795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).