1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol

C22H32N4O2 — CID 72939087

IUPAC1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
SMILESCc1nccc(C2CCN(Cc3ccc(OCC(O)CN(C)C)cc3)CC2)n1
InChIInChI=1S/C22H32N4O2/c1-17-23-11-8-22(24-17)19-9-12-26(13-10-19)14-18-4-6-21(7-5-18)28-16-20(27)15-25(2)3/h4-8,11,19-20,27H,9-10,12-16H2,1-3H3
InChIKeyVYGYDJXWTBJYQV-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.47
Rot. Bonds8

About 1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol

1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol (PubChem CID 72939087) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
PubChem CID72939087
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
SMILESCc1nccc(C2CCN(Cc3ccc(OCC(O)CN(C)C)cc3)CC2)n1
InChIInChI=1S/C22H32N4O2/c1-17-23-11-8-22(24-17)19-9-12-26(13-10-19)14-18-4-6-21(7-5-18)28-16-20(27)15-25(2)3/h4-8,11,19-20,27H,9-10,12-16H2,1-3H3
InChIKeyVYGYDJXWTBJYQV-UHFFFAOYSA-N
XLogP2.47
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid
CID 74231502
1-(dimethylamino)-3-[4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
CID 45194442
1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile
CID 97270150
1-[benzyl(methyl)amino]-3-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 72897099
6-[[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 72936951
2-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-1-phenylethanol
CID 91829068
1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
CID 45206733
4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 118775678
4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-2-methylpyrimidine
CID 110114973
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 55466655
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778
(2R)-1-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97284083

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol (CID 72939087) is 1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol is Cc1nccc(C2CCN(Cc3ccc(OCC(O)CN(C)C)cc3)CC2)n1.
What is the InChIKey of 1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol?
The InChIKey is VYGYDJXWTBJYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-17-23-11-8-22(24-17)19-9-12-26(13-10-19)14-18-4-6-21(7-5-18)28-16-20(27)15-25(2)3/h4-8,11,19-20,27H,9-10,12-16H2,1-3H3.
What are the key properties of 1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol?
1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol has a molecular weight of 384.52 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 72939087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).