3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile

C19H17N3O2 — CID 136574503

IUPAC3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile
SMILESCc1cccc2oc(N3CCOC(c4cccc(C#N)c4)C3)nc12
InChIInChI=1S/C19H17N3O2/c1-13-4-2-7-16-18(13)21-19(24-16)22-8-9-23-17(12-22)15-6-3-5-14(10-15)11-20/h2-7,10,17H,8-9,12H2,1H3
InChIKeyQRKZXTXTQKPPCR-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.59
Rot. Bonds2

About 3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile

3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile (PubChem CID 136574503) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile
PubChem CID136574503
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile
SMILESCc1cccc2oc(N3CCOC(c4cccc(C#N)c4)C3)nc12
InChIInChI=1S/C19H17N3O2/c1-13-4-2-7-16-18(13)21-19(24-16)22-8-9-23-17(12-22)15-6-3-5-14(10-15)11-20/h2-7,10,17H,8-9,12H2,1H3
InChIKeyQRKZXTXTQKPPCR-UHFFFAOYSA-N
XLogP3.59
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile
CID 10177405
(2R)-2-(3-cyanophenyl)-N-methyl-N-propan-2-ylmorpholine-4-carboxamide
CID 124884126
3-[(2S)-4-[2-(1,3-dioxolan-2-yl)ethyl]morpholin-2-yl]benzonitrile
CID 124888664
3-[(2S)-oxiran-2-yl]benzonitrile
CID 53471231
3-[4-(2-piperidin-1-yl-1,3-thiazole-4-carbonyl)morpholin-2-yl]benzonitrile
CID 155954220
4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile
CID 133457155
3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile
CID 166189536
3-(2-ethylmorpholin-4-yl)benzonitrile
CID 102815399
2-(2-phenylmorpholin-4-yl)quinoline-3-carbonitrile
CID 52985652
(2R)-N-(5-cyano-2-methylphenyl)-2-(3-fluorophenyl)morpholine-4-carboxamide
CID 95183668
3-[(2R)-4-[3-(4-hydroxyphenyl)propanoyl]morpholin-2-yl]benzonitrile
CID 124883023
4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid
CID 122020926

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile?
The IUPAC name of 3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile (CID 136574503) is 3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile is Cc1cccc2oc(N3CCOC(c4cccc(C#N)c4)C3)nc12.
What is the InChIKey of 3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile?
The InChIKey is QRKZXTXTQKPPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-13-4-2-7-16-18(13)21-19(24-16)22-8-9-23-17(12-22)15-6-3-5-14(10-15)11-20/h2-7,10,17H,8-9,12H2,1H3.
What are the key properties of 3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile?
3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile has a molecular weight of 319.36 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-1,3-benzoxazol-2-yl)morpholin-2-yl]benzonitrile is sourced from PubChem (CID 136574503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).