(2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol

C17H18N2O4 — CID 122413458

IUPAC(2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
SMILESCNc1ccc(-c2nc3cc(OC[C@H](O)CO)ccc3o2)cc1
InChIInChI=1S/C17H18N2O4/c1-18-12-4-2-11(3-5-12)17-19-15-8-14(6-7-16(15)23-17)22-10-13(21)9-20/h2-8,13,18,20-21H,9-10H2,1H3/t13-/m1/s1
InChIKeyNUFFDRBNIUUKIJ-CYBMUJFWSA-N
MW314.34 g/mol
LogP2.27
Rot. Bonds6

About (2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol

(2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol (PubChem CID 122413458) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
PubChem CID122413458
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
SMILESCNc1ccc(-c2nc3cc(OC[C@H](O)CO)ccc3o2)cc1
InChIInChI=1S/C17H18N2O4/c1-18-12-4-2-11(3-5-12)17-19-15-8-14(6-7-16(15)23-17)22-10-13(21)9-20/h2-8,13,18,20-21H,9-10H2,1H3/t13-/m1/s1
InChIKeyNUFFDRBNIUUKIJ-CYBMUJFWSA-N
XLogP2.27
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol 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

(2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol
CID 129018172
3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropane-1,2-diol
CID 118642420
(2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
CID 122413452
(2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
CID 122413455
[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 122417198
4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline
CID 144970941
N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-4-(2-methylpropoxy)benzamide
CID 3969096
2-(4-iodophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91682504
3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
CID 168596344
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-(2-methylpropoxy)benzamide
CID 1015710
2-[4-[2-hydroxy-3-[(2-phenyl-1,3-benzoxazol-5-yl)oxy]propyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 90856752
N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 5017704

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol?
The IUPAC name of (2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol (CID 122413458) is (2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol?
The canonical SMILES for (2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol is CNc1ccc(-c2nc3cc(OC[C@H](O)CO)ccc3o2)cc1.
What is the InChIKey of (2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol?
The InChIKey is NUFFDRBNIUUKIJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-18-12-4-2-11(3-5-12)17-19-15-8-14(6-7-16(15)23-17)22-10-13(21)9-20/h2-8,13,18,20-21H,9-10H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol?
(2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol has a molecular weight of 314.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol is sourced from PubChem (CID 122413458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).