2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile

C25H23N3O3 — CID 129137952

IUPAC2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)c(OCC#N)cc2o1
InChIInChI=1S/C25H23N3O3/c1-17-20(18-6-3-2-4-7-18)8-5-9-21(17)25-28-22-14-19(16-27-11-12-29)23(30-13-10-26)15-24(22)31-25/h2-9,14-15,27,29H,11-13,16H2,1H3
InChIKeyUXKBYCBXVYYRLV-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.45
Rot. Bonds8

About 2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile

2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile (PubChem CID 129137952) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile
PubChem CID129137952
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)c(OCC#N)cc2o1
InChIInChI=1S/C25H23N3O3/c1-17-20(18-6-3-2-4-7-18)8-5-9-21(17)25-28-22-14-19(16-27-11-12-29)23(30-13-10-26)15-24(22)31-25/h2-9,14-15,27,29H,11-13,16H2,1H3
InChIKeyUXKBYCBXVYYRLV-UHFFFAOYSA-N
XLogP4.45
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile 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

2-(5-Hydroxy-naphthalen-1-YL)-1,3-benzooxazol-6-OL
CID 4369550
2-(6-Hydroxynaphthalen-1-yl)benzo(d)oxazol-6-ol
CID 10062042
2-(6-Hydroxynaphthalen-2-yl)benzo[d]oxazol-6-ol
CID 135449109
4-(6-Hydroxy-benzooxazol-2-yl)-benzene-1,3-diol
CID 135522275
Nocarbenzoxazole G
CID 137133304
2-Naphthalen-1-yl-benzooxazol-6-ol
CID 10244394
2-(4-Hydroxy-naphthalen-1-yl)-benzooxazol-6-ol
CID 135503567
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]aniline
CID 25211658
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]aniline
CID 25211660
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25211866
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25211868
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzoxazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25212069

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile?
The IUPAC name of 2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile (CID 129137952) is 2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile is Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)c(OCC#N)cc2o1.
What is the InChIKey of 2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile?
The InChIKey is UXKBYCBXVYYRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-17-20(18-6-3-2-4-7-18)8-5-9-21(17)25-28-22-14-19(16-27-11-12-29)23(30-13-10-26)15-24(22)31-25/h2-9,14-15,27,29H,11-13,16H2,1H3.
What are the key properties of 2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile?
2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile has a molecular weight of 413.48 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-hydroxyethylamino)methyl]-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-6-yl]oxy]acetonitrile is sourced from PubChem (CID 129137952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).