1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C22H37N3O3 — CID 72920608

IUPAC1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1cc(CN2CCN(C)C(C)(C)C2)ccc1OCC(O)CN1CCCC1
InChIInChI=1S/C22H37N3O3/c1-22(2)17-25(12-11-23(22)3)14-18-7-8-20(21(13-18)27-4)28-16-19(26)15-24-9-5-6-10-24/h7-8,13,19,26H,5-6,9-12,14-17H2,1-4H3
InChIKeyGRMYNGSXYFMCEN-UHFFFAOYSA-N
MW391.56 g/mol
LogP2.06
Rot. Bonds8

About 1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 72920608) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID72920608
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Name1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1cc(CN2CCN(C)C(C)(C)C2)ccc1OCC(O)CN1CCCC1
InChIInChI=1S/C22H37N3O3/c1-22(2)17-25(12-11-23(22)3)14-18-7-8-20(21(13-18)27-4)28-16-19(26)15-24-9-5-6-10-24/h7-8,13,19,26H,5-6,9-12,14-17H2,1-4H3
InChIKeyGRMYNGSXYFMCEN-UHFFFAOYSA-N
XLogP2.06
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol with MolForge

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Related Compounds

1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
(2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol
CID 97280602
1-(4,4-difluoropiperidin-1-yl)-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175641337
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
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
(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 28957254
(2R)-1-[2-methoxy-4-(1,4-oxazepan-4-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97269962
2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82980620
4-[[3-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 97276412
1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175642732
1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45203017

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 72920608) is 1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is COc1cc(CN2CCN(C)C(C)(C)C2)ccc1OCC(O)CN1CCCC1.
What is the InChIKey of 1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is GRMYNGSXYFMCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-22(2)17-25(12-11-23(22)3)14-18-7-8-20(21(13-18)27-4)28-16-19(26)15-24-9-5-6-10-24/h7-8,13,19,26H,5-6,9-12,14-17H2,1-4H3.
What are the key properties of 1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 391.56 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 72920608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).