1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol

C24H40N2O4 — CID 45201245

IUPAC1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol
SMILESCOc1ccc(CN2CCC(CO)CC2)c(OCC(O)CN2CCCCCCC2)c1
InChIInChI=1S/C24H40N2O4/c1-29-23-8-7-21(16-26-13-9-20(18-27)10-14-26)24(15-23)30-19-22(28)17-25-11-5-3-2-4-6-12-25/h7-8,15,20,22,27-28H,2-6,9-14,16-19H2,1H3
InChIKeyOMHCJIXKTVZHHD-UHFFFAOYSA-N
MW420.59 g/mol
LogP2.91
Rot. Bonds9

About 1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol

1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol (PubChem CID 45201245) has the molecular formula C24H40N2O4 and a molecular weight of 420.59 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol
PubChem CID45201245
Molecular FormulaC24H40N2O4
Molecular Weight420.59 g/mol
Exact Mass420.30
IUPAC Name1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol
SMILESCOc1ccc(CN2CCC(CO)CC2)c(OCC(O)CN2CCCCCCC2)c1
InChIInChI=1S/C24H40N2O4/c1-29-23-8-7-21(16-26-13-9-20(18-27)10-14-26)24(15-23)30-19-22(28)17-25-11-5-3-2-4-6-12-25/h7-8,15,20,22,27-28H,2-6,9-14,16-19H2,1H3
InChIKeyOMHCJIXKTVZHHD-UHFFFAOYSA-N
XLogP2.91
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45248101
1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72857305
1-[(2S)-3-[2-(azetidin-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97284935
1-[[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72939752
(2R)-1-[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97268684
(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol
CID 42453450
1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45203017
ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 45213843
1-[5-methoxy-2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45168930
(2R)-1-[5-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277129
1-[[2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72910907
1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride
CID 172909838

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol?
The IUPAC name of 1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol (CID 45201245) is 1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for 1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol?
The canonical SMILES for 1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol is COc1ccc(CN2CCC(CO)CC2)c(OCC(O)CN2CCCCCCC2)c1.
What is the InChIKey of 1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol?
The InChIKey is OMHCJIXKTVZHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O4/c1-29-23-8-7-21(16-26-13-9-20(18-27)10-14-26)24(15-23)30-19-22(28)17-25-11-5-3-2-4-6-12-25/h7-8,15,20,22,27-28H,2-6,9-14,16-19H2,1H3.
What are the key properties of 1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol?
1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol has a molecular weight of 420.59 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 45201245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).