1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile

C19H29N3O2 — CID 97270150

IUPAC1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile
SMILESCN(C)C[C@@H](O)COc1ccc(CN2CCC(C)(C#N)CC2)cc1
InChIInChI=1S/C19H29N3O2/c1-19(15-20)8-10-22(11-9-19)12-16-4-6-18(7-5-16)24-14-17(23)13-21(2)3/h4-7,17,23H,8-14H2,1-3H3/t17-/m1/s1
InChIKeyRAQXDQQUTQSBLA-QGZVFWFLSA-N
MW331.46 g/mol
LogP2.11
Rot. Bonds7

About 1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile

1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile (PubChem CID 97270150) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile
PubChem CID97270150
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile
SMILESCN(C)C[C@@H](O)COc1ccc(CN2CCC(C)(C#N)CC2)cc1
InChIInChI=1S/C19H29N3O2/c1-19(15-20)8-10-22(11-9-19)12-16-4-6-18(7-5-16)24-14-17(23)13-21(2)3/h4-7,17,23H,8-14H2,1-3H3/t17-/m1/s1
InChIKeyRAQXDQQUTQSBLA-QGZVFWFLSA-N
XLogP2.11
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(dimethylamino)-3-[4-[[4-(2-phenylethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
CID 45194442
1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
CID 72939087
1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile
CID 97284771
1-[benzyl(methyl)amino]-3-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 72897099
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
(2R)-1-(4-aminophenoxy)-3-(dimethylamino)propan-2-ol
CID 51863667
4-(hydroxymethyl)-1-[[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]piperidin-4-ol
CID 72912238
6-[[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 72936951
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-(2,3-dihydro-1H-inden-5-ylmethyl)-4-methylpiperidine-4-carbonitrile
CID 103993932
1-[benzyl(methyl)amino]-3-[4-[[4-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
CID 45206733

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile (CID 97270150) is 1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile is CN(C)C[C@@H](O)COc1ccc(CN2CCC(C)(C#N)CC2)cc1.
What is the InChIKey of 1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is RAQXDQQUTQSBLA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-19(15-20)8-10-22(11-9-19)12-16-4-6-18(7-5-16)24-14-17(23)13-21(2)3/h4-7,17,23H,8-14H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile?
1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 331.46 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 97270150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).