2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide

C25H31N3O3 — CID 59970246

IUPAC2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(OCCNC[C@H](O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C25H31N3O3/c1-18-4-5-19(2)28(18)22-10-8-21(9-11-22)24(29)17-27-14-15-31-23-12-6-20(7-13-23)16-25(30)26-3/h4-13,24,27,29H,14-17H2,1-3H3,(H,26,30)/t24-/m0/s1
InChIKeyIDBMACSJRRAQOP-DEOSSOPVSA-N
MW421.54 g/mol
LogP3.08
Rot. Bonds10

About 2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide

2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide (PubChem CID 59970246) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide
PubChem CID59970246
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(OCCNC[C@H](O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C25H31N3O3/c1-18-4-5-19(2)28(18)22-10-8-21(9-11-22)24(29)17-27-14-15-31-23-12-6-20(7-13-23)16-25(30)26-3/h4-13,24,27,29H,14-17H2,1-3H3,(H,26,30)/t24-/m0/s1
InChIKeyIDBMACSJRRAQOP-DEOSSOPVSA-N
XLogP3.08
TPSA75.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid
CID 18434378
2-[4-[2-[[2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide
CID 23295221
2-[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]acetamide
CID 22750171
2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride
CID 71297113
2-[4-[2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethoxy]phenyl]acetamide
CID 54157516
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]acetamide;hydrochloride
CID 67791193
2-(3-methoxypropylamino)-1-(4-propoxyphenyl)ethanol
CID 82314072
2-(pentylamino)-1-(4-propoxyphenyl)ethanol
CID 82314080
2-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]ethyl carbamate
CID 83209205
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453
N-[2-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]amino]ethyl]acetamide
CID 82313978
(2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid
CID 67790270

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide?
The IUPAC name of 2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide (CID 59970246) is 2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide is CNC(=O)Cc1ccc(OCCNC[C@H](O)c2ccc(-n3c(C)ccc3C)cc2)cc1.
What is the InChIKey of 2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide?
The InChIKey is IDBMACSJRRAQOP-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-4-5-19(2)28(18)22-10-8-21(9-11-22)24(29)17-27-14-15-31-23-12-6-20(7-13-23)16-25(30)26-3/h4-13,24,27,29H,14-17H2,1-3H3,(H,26,30)/t24-/m0/s1.
What are the key properties of 2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide?
2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide has a molecular weight of 421.54 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide is sourced from PubChem (CID 59970246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).