1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile

C22H34N4O3 — CID 72939752

IUPAC1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
SMILESCOc1ccc(CN2CCC(C#N)CC2)c(OCC(O)CN2CCN(C)CC2)c1
InChIInChI=1S/C22H34N4O3/c1-24-9-11-26(12-10-24)16-20(27)17-29-22-13-21(28-2)4-3-19(22)15-25-7-5-18(14-23)6-8-25/h3-4,13,18,20,27H,5-12,15-17H2,1-2H3
InChIKeyZTWQTFABVWPABM-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.42
Rot. Bonds8

About 1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile

1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile (PubChem CID 72939752) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
PubChem CID72939752
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
SMILESCOc1ccc(CN2CCC(C#N)CC2)c(OCC(O)CN2CCN(C)CC2)c1
InChIInChI=1S/C22H34N4O3/c1-24-9-11-26(12-10-24)16-20(27)17-29-22-13-21(28-2)4-3-19(22)15-25-7-5-18(14-23)6-8-25/h3-4,13,18,20,27H,5-12,15-17H2,1-2H3
InChIKeyZTWQTFABVWPABM-UHFFFAOYSA-N
XLogP1.42
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72857305
1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45248101
1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72910907
(2R)-1-[5-methoxy-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97283453
1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol
CID 45201245
(2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97278113
(2S)-1-[2-(4-azaspiro[2.5]octan-4-ylmethyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97270450
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
1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 172661656
1-[(2S)-3-[2-(azetidin-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97284935
1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45234542

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile (CID 72939752) is 1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile is COc1ccc(CN2CCC(C#N)CC2)c(OCC(O)CN2CCN(C)CC2)c1.
What is the InChIKey of 1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile?
The InChIKey is ZTWQTFABVWPABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-24-9-11-26(12-10-24)16-20(27)17-29-22-13-21(28-2)4-3-19(22)15-25-7-5-18(14-23)6-8-25/h3-4,13,18,20,27H,5-12,15-17H2,1-2H3.
What are the key properties of 1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile?
1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile has a molecular weight of 402.54 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 72939752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).