3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one

C17H21N3O4 — CID 166202142

IUPAC3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one
SMILESCN(C)CCn1c(=O)oc2ccc(NCc3ccc(CO)o3)cc21
InChIInChI=1S/C17H21N3O4/c1-19(2)7-8-20-15-9-12(3-6-16(15)24-17(20)22)18-10-13-4-5-14(11-21)23-13/h3-6,9,18,21H,7-8,10-11H2,1-2H3
InChIKeyKIQDAFGSCOODQF-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.85
Rot. Bonds7

About 3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one

3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one (PubChem CID 166202142) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one
PubChem CID166202142
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one
SMILESCN(C)CCn1c(=O)oc2ccc(NCc3ccc(CO)o3)cc21
InChIInChI=1S/C17H21N3O4/c1-19(2)7-8-20-15-9-12(3-6-16(15)24-17(20)22)18-10-13-4-5-14(11-21)23-13/h3-6,9,18,21H,7-8,10-11H2,1-2H3
InChIKeyKIQDAFGSCOODQF-UHFFFAOYSA-N
XLogP1.85
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one (CID 166202142) is 3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one is CN(C)CCn1c(=O)oc2ccc(NCc3ccc(CO)o3)cc21.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one?
The InChIKey is KIQDAFGSCOODQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-19(2)7-8-20-15-9-12(3-6-16(15)24-17(20)22)18-10-13-4-5-14(11-21)23-13/h3-6,9,18,21H,7-8,10-11H2,1-2H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one?
3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one has a molecular weight of 331.37 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one is sourced from PubChem (CID 166202142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).