4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile

C14H17N3O2 — CID 115232069

IUPAC4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile
SMILESCN(CCCC#N)CCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C14H17N3O2/c1-17(8-3-2-7-15)9-6-11-4-5-13-12(10-11)16-14(18)19-13/h4-5,10H,2-3,6,8-9H2,1H3,(H,16,18)
InChIKeyDXEOEPHLSLBGIP-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.90
Rot. Bonds6

About 4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile

4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile (PubChem CID 115232069) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile
PubChem CID115232069
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile
SMILESCN(CCCC#N)CCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C14H17N3O2/c1-17(8-3-2-7-15)9-6-11-4-5-13-12(10-11)16-14(18)19-13/h4-5,10H,2-3,6,8-9H2,1H3,(H,16,18)
InChIKeyDXEOEPHLSLBGIP-UHFFFAOYSA-N
XLogP1.90
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetonitrile
CID 115131416
6-[2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115216444
2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide
CID 115173219
4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile
CID 117038503
3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115173971
6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115120136
N-methyl-2-(methylamino)-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115152122
3-amino-N-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115153102
3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931741
2-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]amino]acetaldehyde
CID 115223434
6-[2-[2-(ethylamino)ethyl-methylamino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115206125
ethane;5-(2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 143679953

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile?
The IUPAC name of 4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile (CID 115232069) is 4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile.
What is the SMILES notation for 4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile?
The canonical SMILES for 4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile is CN(CCCC#N)CCc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile?
The InChIKey is DXEOEPHLSLBGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17(8-3-2-7-15)9-6-11-4-5-13-12(10-11)16-14(18)19-13/h4-5,10H,2-3,6,8-9H2,1H3,(H,16,18).
What are the key properties of 4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile?
4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile has a molecular weight of 259.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile is sourced from PubChem (CID 115232069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).