(1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol

C25H30N2O3 — CID 6681507

IUPAC(1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol
SMILESCN(CCc1ccccn1)C[C@@H](O)[C@@H](c1ccccc1)[C@@H](O)c1ccc(CO)cc1
InChIInChI=1S/C25H30N2O3/c1-27(16-14-22-9-5-6-15-26-22)17-23(29)24(20-7-3-2-4-8-20)25(30)21-12-10-19(18-28)11-13-21/h2-13,15,23-25,28-30H,14,16-18H2,1H3/t23-,24-,25+/m1/s1
InChIKeyQXEHCOGRMZQXJJ-SDHSZQHLSA-N
MW406.53 g/mol
LogP2.93
Rot. Bonds10

About (1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol

(1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol (PubChem CID 6681507) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol.

Molecular Properties

Compound Name(1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol
PubChem CID6681507
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol
SMILESCN(CCc1ccccn1)C[C@@H](O)[C@@H](c1ccccc1)[C@@H](O)c1ccc(CO)cc1
InChIInChI=1S/C25H30N2O3/c1-27(16-14-22-9-5-6-15-26-22)17-23(29)24(20-7-3-2-4-8-20)25(30)21-12-10-19(18-28)11-13-21/h2-13,15,23-25,28-30H,14,16-18H2,1H3/t23-,24-,25+/m1/s1
InChIKeyQXEHCOGRMZQXJJ-SDHSZQHLSA-N
XLogP2.93
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethylphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanol
CID 79037353
2-methyl-3-[methyl(2-pyridin-2-ylethyl)amino]propanoic acid
CID 43538751
1-[methyl(2-pyridin-2-ylethyl)amino]pentan-2-ol
CID 62042147
2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]butan-1-ol
CID 115251118
1-(methylamino)-3-[methyl(2-pyridin-2-ylethyl)amino]propan-2-ol
CID 43187938
3-[methyl(2-pyridin-2-ylethyl)amino]propan-1-ol
CID 43393524
[3-methyl-4-[methyl(2-pyridin-2-ylethyl)amino]phenyl]methanol
CID 62121542
2-benzylsulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)propan-1-amine
CID 71426765
3-methoxy-3-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]butan-2-ol
CID 114228723
N-benzyl-N-methyl-2-pyridin-2-ylethanamine;oxalic acid
CID 17384893
[2-[methyl(2-pyridin-2-ylethyl)amino]-4-pyridinyl]methanol
CID 61256233
[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]furan-2-yl]methanol
CID 113372422

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol?
The IUPAC name of (1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol (CID 6681507) is (1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol.
What is the SMILES notation for (1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol?
The canonical SMILES for (1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol is CN(CCc1ccccn1)C[C@@H](O)[C@@H](c1ccccc1)[C@@H](O)c1ccc(CO)cc1.
What is the InChIKey of (1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol?
The InChIKey is QXEHCOGRMZQXJJ-SDHSZQHLSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-27(16-14-22-9-5-6-15-26-22)17-23(29)24(20-7-3-2-4-8-20)25(30)21-12-10-19(18-28)11-13-21/h2-13,15,23-25,28-30H,14,16-18H2,1H3/t23-,24-,25+/m1/s1.
What are the key properties of (1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol?
(1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol has a molecular weight of 406.53 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-1-[4-(hydroxymethyl)phenyl]-4-[methyl(2-pyridin-2-ylethyl)amino]-2-phenylbutane-1,3-diol is sourced from PubChem (CID 6681507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).