2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile

C24H21N3O2 — CID 129137953

IUPAC2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile
SMILESCc1cc(CNCCO)cc2nc(-c3cccc(-c4ccccc4)c3C#N)oc12
InChIInChI=1S/C24H21N3O2/c1-16-12-17(15-26-10-11-28)13-22-23(16)29-24(27-22)20-9-5-8-19(21(20)14-25)18-6-3-2-4-7-18/h2-9,12-13,26,28H,10-11,15H2,1H3
InChIKeyHRHMBEUMFKXGIT-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.42
Rot. Bonds6

About 2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile

2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile (PubChem CID 129137953) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile.

Molecular Properties

Compound Name2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile
PubChem CID129137953
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile
SMILESCc1cc(CNCCO)cc2nc(-c3cccc(-c4ccccc4)c3C#N)oc12
InChIInChI=1S/C24H21N3O2/c1-16-12-17(15-26-10-11-28)13-22-23(16)29-24(27-22)20-9-5-8-19(21(20)14-25)18-6-3-2-4-7-18/h2-9,12-13,26,28H,10-11,15H2,1H3
InChIKeyHRHMBEUMFKXGIT-UHFFFAOYSA-N
XLogP4.42
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5,7-Dimethyl-1,3-benzoxazol-2-yl)aniline
CID 721040
US11572366, Example 11
CID 129138000
H-Dmt-Tic-NH-CH2-Boa
CID 44451689
3-((7-Methyl-Benzoxazol-2-ylmethyl)amino)-5-ethyl-6-methlpyridin-2(1H)-one
CID 453443
N-[3-(2-Ethyl-benzooxazol-7-yl)-propyl]-acetamide
CID 22718561
N-(3-Benzooxazol-7-yl-propyl)-propionamide
CID 22718564
N-[3-(2-Ethyl-benzooxazol-7-yl)-propyl]-butyramide
CID 9970584
N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]acetamide
CID 9998754
N-[3-(2-Ethyl-benzooxazol-7-yl)-propyl]-propionamide
CID 10015475
N-[[(1R,2R)-2-(2-ethyl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]cyclopropanecarboxamide
CID 10016733
N-[3-(2-Methyl-benzooxazol-7-yl)-propyl]-propionamide
CID 10332159
N-{3-[2-(4-Phenyl-butyl)-benzooxazol-7-yl]-propyl}-propionamide
CID 10361427

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile?
The IUPAC name of 2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile (CID 129137953) is 2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile.
What is the SMILES notation for 2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile?
The canonical SMILES for 2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile is Cc1cc(CNCCO)cc2nc(-c3cccc(-c4ccccc4)c3C#N)oc12.
What is the InChIKey of 2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile?
The InChIKey is HRHMBEUMFKXGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-16-12-17(15-26-10-11-28)13-22-23(16)29-24(27-22)20-9-5-8-19(21(20)14-25)18-6-3-2-4-7-18/h2-9,12-13,26,28H,10-11,15H2,1H3.
What are the key properties of 2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile?
2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile has a molecular weight of 383.45 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-hydroxyethylamino)methyl]-7-methyl-1,3-benzoxazol-2-yl]-6-phenylbenzonitrile is sourced from PubChem (CID 129137953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).