6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one

C12H17N3O4 — CID 106308875

IUPAC6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCCCOCCO
InChIInChI=1S/C12H17N3O4/c13-8-6-11-10(15-12(17)19-11)7-9(8)14-2-1-4-18-5-3-16/h6-7,14,16H,1-5,13H2,(H,15,17)
InChIKeyXQTHAJDYVCWZPV-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.51
Rot. Bonds7

About 6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one

6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one (PubChem CID 106308875) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one
PubChem CID106308875
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1NCCCOCCO
InChIInChI=1S/C12H17N3O4/c13-8-6-11-10(15-12(17)19-11)7-9(8)14-2-1-4-18-5-3-16/h6-7,14,16H,1-5,13H2,(H,15,17)
InChIKeyXQTHAJDYVCWZPV-UHFFFAOYSA-N
XLogP0.51
TPSA113.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-[3-(diethylamino)propylamino]-3H-1,3-benzoxazol-2-one
CID 115425057
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea
CID 83116004
6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106243226
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
CID 115425524
6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106250680
6-amino-5-[[3-(hydroxymethyl)phenyl]methylamino]-3H-1,3-benzoxazol-2-one
CID 107231797
6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425138
6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 106104023
6-amino-5-(1H-pyrazol-5-ylmethylamino)-3H-1,3-benzoxazol-2-one
CID 113307392
6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one
CID 115425229
N-[2-(2-hydroxyethoxy)ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 146024908

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one (CID 106308875) is 6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1NCCCOCCO.
What is the InChIKey of 6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one?
The InChIKey is XQTHAJDYVCWZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c13-8-6-11-10(15-12(17)19-11)7-9(8)14-2-1-4-18-5-3-16/h6-7,14,16H,1-5,13H2,(H,15,17).
What are the key properties of 6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one has a molecular weight of 267.29 g/mol, XLogP of 0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[3-(2-hydroxyethoxy)propylamino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 106308875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).