5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one

C14H18N2O3 — CID 116910669

IUPAC5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one
SMILESCC(=O)CCC(c1ccc2oc(=O)[nH]c2c1)N(C)C
InChIInChI=1S/C14H18N2O3/c1-9(17)4-6-12(16(2)3)10-5-7-13-11(8-10)15-14(18)19-13/h5,7-8,12H,4,6H2,1-3H3,(H,15,18)
InChIKeyNCIJHSQWXANSQM-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.09
Rot. Bonds5

About 5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one

5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116910669) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one
PubChem CID116910669
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one
SMILESCC(=O)CCC(c1ccc2oc(=O)[nH]c2c1)N(C)C
InChIInChI=1S/C14H18N2O3/c1-9(17)4-6-12(16(2)3)10-5-7-13-11(8-10)15-14(18)19-13/h5,7-8,12H,4,6H2,1-3H3,(H,15,18)
InChIKeyNCIJHSQWXANSQM-UHFFFAOYSA-N
XLogP2.09
TPSA66.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(dimethylamino)-2-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 116857298
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 115176328
6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one
CID 116905182
5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116952874
4-(dimethylamino)-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanenitrile
CID 116910115
5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one
CID 116831038
5-[1-(dimethylamino)-3-oxobutyl]-1,3-dihydrobenzimidazol-2-one
CID 116910558
methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate
CID 116946022
5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116961970
methyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115232824
5-[2-(4-oxopentylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115236711

Frequently Asked Questions

What is the IUPAC name of 5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one (CID 116910669) is 5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one is CC(=O)CCC(c1ccc2oc(=O)[nH]c2c1)N(C)C.
What is the InChIKey of 5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is NCIJHSQWXANSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(17)4-6-12(16(2)3)10-5-7-13-11(8-10)15-14(18)19-13/h5,7-8,12H,4,6H2,1-3H3,(H,15,18).
What are the key properties of 5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one?
5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116910669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).