1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile

C24H37N3O3 — CID 172661656

IUPAC1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
SMILESCOc1ccc(CN2CCC(C#N)CC2)cc1OCC(O)CN1CCCCCCC1
InChIInChI=1S/C24H37N3O3/c1-29-23-8-7-21(17-27-13-9-20(16-25)10-14-27)15-24(23)30-19-22(28)18-26-11-5-3-2-4-6-12-26/h7-8,15,20,22,28H,2-6,9-14,17-19H2,1H3
InChIKeyZXKDECAIWYAGLN-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.44
Rot. Bonds8

About 1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile

1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile (PubChem CID 172661656) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
PubChem CID172661656
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
SMILESCOc1ccc(CN2CCC(C#N)CC2)cc1OCC(O)CN1CCCCCCC1
InChIInChI=1S/C24H37N3O3/c1-29-23-8-7-21(17-27-13-9-20(16-25)10-14-27)15-24(23)30-19-22(28)18-26-11-5-3-2-4-6-12-26/h7-8,15,20,22,28H,2-6,9-14,17-19H2,1H3
InChIKeyZXKDECAIWYAGLN-UHFFFAOYSA-N
XLogP3.44
TPSA68.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile with MolForge

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Related Compounds

1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile
CID 175643732
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-[[3-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-methoxyphenyl]methyl]piperidine-4-carboxamide
CID 97278013
(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 28957254
1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 97276288
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
(2R)-1-[5-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277129
1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45203017
methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate
CID 172666073
1-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72876308
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile (CID 172661656) is 1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile is COc1ccc(CN2CCC(C#N)CC2)cc1OCC(O)CN1CCCCCCC1.
What is the InChIKey of 1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile?
The InChIKey is ZXKDECAIWYAGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-29-23-8-7-21(17-27-13-9-20(16-25)10-14-27)15-24(23)30-19-22(28)18-26-11-5-3-2-4-6-12-26/h7-8,15,20,22,28H,2-6,9-14,17-19H2,1H3.
What are the key properties of 1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile?
1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile has a molecular weight of 415.58 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 172661656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).