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

C24H37N3O2 — CID 97284771

IUPAC1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile
SMILESCN(C[C@@H](O)COc1ccccc1CN1CCC(C)(C#N)CC1)C1CCCCC1
InChIInChI=1S/C24H37N3O2/c1-24(19-25)12-14-27(15-13-24)16-20-8-6-7-11-23(20)29-18-22(28)17-26(2)21-9-4-3-5-10-21/h6-8,11,21-22,28H,3-5,9-10,12-18H2,1-2H3/t22-/m1/s1
InChIKeyHSSBPHBXRBQNPX-JOCHJYFZSA-N
MW399.58 g/mol
LogP3.82
Rot. Bonds8

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

1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile (PubChem CID 97284771) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile
PubChem CID97284771
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile
SMILESCN(C[C@@H](O)COc1ccccc1CN1CCC(C)(C#N)CC1)C1CCCCC1
InChIInChI=1S/C24H37N3O2/c1-24(19-25)12-14-27(15-13-24)16-20-8-6-7-11-23(20)29-18-22(28)17-26(2)21-9-4-3-5-10-21/h6-8,11,21-22,28H,3-5,9-10,12-18H2,1-2H3/t22-/m1/s1
InChIKeyHSSBPHBXRBQNPX-JOCHJYFZSA-N
XLogP3.82
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[cyclohexyl(methyl)amino]-3-[2-[(4-methylpiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 45200049
1-[cyclohexyl(methyl)amino]-3-[2-[(2-piperidin-1-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45169097
(2R)-1-[cyclohexyl(methyl)amino]-3-[2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol
CID 97268153
1-[cyclohexyl(methyl)amino]-3-(2-fluorophenoxy)propan-2-ol chloride
CID 53350472
1-[[4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile
CID 97270150
1-[cyclohexyl(methyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol chloride
CID 46863798
1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile
CID 97272514
1-[[2-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile
CID 97272513
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol
CID 42362650
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97279782
1-[cyclohexyl(methyl)amino]-3-[2-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45210215
4-[[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methylamino]methyl]hepta-1,6-dien-4-ol
CID 42355676

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile (CID 97284771) is 1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile is CN(C[C@@H](O)COc1ccccc1CN1CCC(C)(C#N)CC1)C1CCCCC1.
What is the InChIKey of 1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is HSSBPHBXRBQNPX-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-24(19-25)12-14-27(15-13-24)16-20-8-6-7-11-23(20)29-18-22(28)17-26(2)21-9-4-3-5-10-21/h6-8,11,21-22,28H,3-5,9-10,12-18H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile?
1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 399.58 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]methyl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 97284771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).