2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid

C14H19N3O3 — CID 107425891

IUPAC2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)Cc1nc2ccccc2o1
InChIInChI=1S/C14H19N3O3/c1-16(2)7-8-17(10-14(18)19)9-13-15-11-5-3-4-6-12(11)20-13/h3-6H,7-10H2,1-2H3,(H,18,19)
InChIKeyJRSWUQYHVXOCRK-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.28
Rot. Bonds7

About 2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid

2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107425891) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107425891
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)Cc1nc2ccccc2o1
InChIInChI=1S/C14H19N3O3/c1-16(2)7-8-17(10-14(18)19)9-13-15-11-5-3-4-6-12(11)20-13/h3-6H,7-10H2,1-2H3,(H,18,19)
InChIKeyJRSWUQYHVXOCRK-UHFFFAOYSA-N
XLogP1.28
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(dimethylamino)ethyl-(1,2,4-oxadiazol-5-ylmethyl)amino]acetic acid
CID 107425110
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-N-cyclopropylacetamide
CID 8910060
4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid
CID 119172919
2-[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 107425908
2-ethyl-1,3-benzoxazole
CID 23239
2-[2-(dimethylamino)ethyl-(imidazo[1,2-a]pyridin-2-ylmethyl)amino]acetic acid
CID 107425654
2-[2-(dimethylamino)ethyl-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
CID 107425703
N-[3-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]propyl]-N-methylpentanamide
CID 166370199
1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one
CID 43118363
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107425891) is 2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid is CN(C)CCN(CC(=O)O)Cc1nc2ccccc2o1.
What is the InChIKey of 2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is JRSWUQYHVXOCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16(2)7-8-17(10-14(18)19)9-13-15-11-5-3-4-6-12(11)20-13/h3-6H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzoxazol-2-ylmethyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107425891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).