1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol

C29H44N2O4 — CID 167244236

IUPAC1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol
SMILESCOc1cc(CN(C)CC(O)COc2ccccc2C(C)C)ccc1OCCN1CCC(C)CC1
InChIInChI=1S/C29H44N2O4/c1-22(2)26-8-6-7-9-27(26)35-21-25(32)20-30(4)19-24-10-11-28(29(18-24)33-5)34-17-16-31-14-12-23(3)13-15-31/h6-11,18,22-23,25,32H,12-17,19-21H2,1-5H3
InChIKeyRHLPUEQMSGZSKW-UHFFFAOYSA-N
MW484.68 g/mol
LogP4.80
Rot. Bonds13

About 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol

1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol (PubChem CID 167244236) has the molecular formula C29H44N2O4 and a molecular weight of 484.68 g/mol. Its IUPAC name is 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol
PubChem CID167244236
Molecular FormulaC29H44N2O4
Molecular Weight484.68 g/mol
Exact Mass484.33
IUPAC Name1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol
SMILESCOc1cc(CN(C)CC(O)COc2ccccc2C(C)C)ccc1OCCN1CCC(C)CC1
InChIInChI=1S/C29H44N2O4/c1-22(2)26-8-6-7-9-27(26)35-21-25(32)20-30(4)19-24-10-11-28(29(18-24)33-5)34-17-16-31-14-12-23(3)13-15-31/h6-11,18,22-23,25,32H,12-17,19-21H2,1-5H3
InChIKeyRHLPUEQMSGZSKW-UHFFFAOYSA-N
XLogP4.80
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-methylphenoxy)propan-2-ol
CID 167244414
1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol
CID 156789933
N-[2-hydroxy-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]-2-phenylacetamide
CID 174234321
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 156789903
1-(2,4-dimethylphenoxy)-3-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]propan-2-ol
CID 155992119
1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol
CID 167244426
N-[3-[3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propoxy]phenyl]acetamide
CID 167244418
3-[[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]methyl]-1-pyridin-2-ylpyrrolidin-3-ol
CID 132767798
4-methyl-1-[2-[2-(2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine
CID 40573611
(2R)-1-[benzyl(methyl)amino]-3-[5-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42511734
(2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97285502
1-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778130

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol (CID 167244236) is 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol is COc1cc(CN(C)CC(O)COc2ccccc2C(C)C)ccc1OCCN1CCC(C)CC1.
What is the InChIKey of 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is RHLPUEQMSGZSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O4/c1-22(2)26-8-6-7-9-27(26)35-21-25(32)20-30(4)19-24-10-11-28(29(18-24)33-5)34-17-16-31-14-12-23(3)13-15-31/h6-11,18,22-23,25,32H,12-17,19-21H2,1-5H3.
What are the key properties of 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol?
1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 484.68 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 167244236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).