5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one

C14H18N2O3 — CID 115236711

IUPAC5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
SMILESCC(=O)CCCNCCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C14H18N2O3/c1-10(17)3-2-7-15-8-6-11-4-5-13-12(9-11)16-14(18)19-13/h4-5,9,15H,2-3,6-8H2,1H3,(H,16,18)
InChIKeyUWLNEZQLCQXISH-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.62
Rot. Bonds7

About 5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one

5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115236711) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID115236711
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
SMILESCC(=O)CCCNCCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C14H18N2O3/c1-10(17)3-2-7-15-8-6-11-4-5-13-12(9-11)16-14(18)19-13/h4-5,9,15H,2-3,6-8H2,1H3,(H,16,18)
InChIKeyUWLNEZQLCQXISH-UHFFFAOYSA-N
XLogP1.62
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(bromomethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115262276
2-(ethylamino)-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115158063
4-amino-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]butanamide
CID 115155445
3-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-propylpropanamide
CID 110390366
3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115162652
6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
5-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115243683
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115176424
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]cyclopropanecarboxamide
CID 110665279
3-cyano-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115173971
4-fluoro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]benzamide
CID 110665296
5-bromo-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]furan-2-carboxamide
CID 110665271

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one (CID 115236711) is 5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one is CC(=O)CCCNCCc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is UWLNEZQLCQXISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(17)3-2-7-15-8-6-11-4-5-13-12(9-11)16-14(18)19-13/h4-5,9,15H,2-3,6-8H2,1H3,(H,16,18).
What are the key properties of 5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one?
5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115236711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).