[1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

C29H35N5O2 — CID 50834314

IUPAC[1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCCc1ccc(Oc2nccnc2N2CCC(C(=O)N3CCN(c4ccc(C)cc4)CC3)CC2)cc1
InChIInChI=1S/C29H35N5O2/c1-3-23-6-10-26(11-7-23)36-28-27(30-14-15-31-28)33-16-12-24(13-17-33)29(35)34-20-18-32(19-21-34)25-8-4-22(2)5-9-25/h4-11,14-15,24H,3,12-13,16-21H2,1-2H3
InChIKeyHDOLINVKHLDGSK-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.70
Rot. Bonds6

About [1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

[1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 50834314) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is [1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
PubChem CID50834314
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name[1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCCc1ccc(Oc2nccnc2N2CCC(C(=O)N3CCN(c4ccc(C)cc4)CC3)CC2)cc1
InChIInChI=1S/C29H35N5O2/c1-3-23-6-10-26(11-7-23)36-28-27(30-14-15-31-28)33-16-12-24(13-17-33)29(35)34-20-18-32(19-21-34)25-8-4-22(2)5-9-25/h4-11,14-15,24H,3,12-13,16-21H2,1-2H3
InChIKeyHDOLINVKHLDGSK-UHFFFAOYSA-N
XLogP4.70
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(4-ethylphenyl)-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-3-carboxamide
CID 95050382
N-[(4-ethylphenyl)methyl]-1-(3-phenoxypyrazin-2-yl)piperidine-4-carboxamide
CID 46392153
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(3-phenoxypyrazin-2-yl)piperidin-4-yl]methanone
CID 50834755
N-[(4-methylphenyl)methyl]-4-[3-(4-methylpiperidin-1-yl)pyrazin-2-yl]oxybenzamide
CID 46394298
N-[[4-(dimethylamino)phenyl]methyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide
CID 46392089
N-(3-methoxypropyl)-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide
CID 46392077
N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide
CID 50834330
N-(2,4-difluorophenyl)-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide
CID 46392060
N-(4-fluoro-3-methylphenyl)-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide
CID 50834660
(4-ethylpiperazin-1-yl)-[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanone
CID 53129921
[(3S)-3-[3-(4-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 95823451
N-[3-[cyclohexyl(methyl)amino]propyl]-1-[3-(4-methylphenoxy)pyrazin-2-yl]piperidine-4-carboxamide
CID 46392086

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (CID 50834314) is [1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is CCc1ccc(Oc2nccnc2N2CCC(C(=O)N3CCN(c4ccc(C)cc4)CC3)CC2)cc1.
What is the InChIKey of [1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is HDOLINVKHLDGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-3-23-6-10-26(11-7-23)36-28-27(30-14-15-31-28)33-16-12-24(13-17-33)29(35)34-20-18-32(19-21-34)25-8-4-22(2)5-9-25/h4-11,14-15,24H,3,12-13,16-21H2,1-2H3.
What are the key properties of [1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?
[1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 485.63 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-ethylphenoxy)pyrazin-2-yl]piperidin-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 50834314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).