2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one

C20H23N3O2 — CID 175656534

IUPAC2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCCC(c2nccnc2Oc2cccc(C)c2)C1
InChIInChI=1S/C20H23N3O2/c1-14(2)20(24)23-11-5-7-16(13-23)18-19(22-10-9-21-18)25-17-8-4-6-15(3)12-17/h4,6,8-10,12,16H,1,5,7,11,13H2,2-3H3
InChIKeyJZYOLGPNZIJOMD-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.86
Rot. Bonds4

About 2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one

2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 175656534) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID175656534
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCCC(c2nccnc2Oc2cccc(C)c2)C1
InChIInChI=1S/C20H23N3O2/c1-14(2)20(24)23-11-5-7-16(13-23)18-19(22-10-9-21-18)25-17-8-4-6-15(3)12-17/h4,6,8-10,12,16H,1,5,7,11,13H2,2-3H3
InChIKeyJZYOLGPNZIJOMD-UHFFFAOYSA-N
XLogP3.86
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95821922
3-chloro-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 175656949
[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95822457
3-methoxy-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 110256428
[(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone
CID 129453578
1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95822131
1-[(3R)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95822132
[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 129453360
[3-(imidazol-1-ylmethyl)phenyl]-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110150633
[3-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 125015528
[2-(imidazol-1-ylmethyl)phenyl]-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110150630
2-methoxy-1-[4-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95822508

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 175656534) is 2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one is C=C(C)C(=O)N1CCCC(c2nccnc2Oc2cccc(C)c2)C1.
What is the InChIKey of 2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JZYOLGPNZIJOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14(2)20(24)23-11-5-7-16(13-23)18-19(22-10-9-21-18)25-17-8-4-6-15(3)12-17/h4,6,8-10,12,16H,1,5,7,11,13H2,2-3H3.
What are the key properties of 2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one?
2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 337.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175656534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).