6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one

C12H17N3O4 — CID 106243226

IUPAC6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCOCC(O)CCNc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C12H17N3O4/c1-18-6-7(16)2-3-14-9-5-10-11(4-8(9)13)19-12(17)15-10/h4-5,7,14,16H,2-3,6,13H2,1H3,(H,15,17)
InChIKeyHCWLDKVDVVBVPV-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.51
Rot. Bonds6

About 6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one

6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 106243226) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID106243226
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCOCC(O)CCNc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C12H17N3O4/c1-18-6-7(16)2-3-14-9-5-10-11(4-8(9)13)19-12(17)15-10/h4-5,7,14,16H,2-3,6,13H2,1H3,(H,15,17)
InChIKeyHCWLDKVDVVBVPV-UHFFFAOYSA-N
XLogP0.51
TPSA113.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
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': 'aniline', 'substructure': 'N/A'}

Analyze 6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
6-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3H-1,3-benzoxazol-2-one
CID 106250680
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethylurea
CID 83116004
6-amino-5-[3-(diethylamino)propylamino]-3H-1,3-benzoxazol-2-one
CID 115425057
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
CID 115425524
4-(2-amino-5-methylanilino)-1-methoxybutan-2-ol
CID 106243145
4-(2-amino-4-chloro-5-fluoroanilino)-1-methoxybutan-2-ol
CID 114163073
4-amino-3-[(3-hydroxy-4-methoxybutyl)amino]benzamide
CID 106243281
6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 113307409
6-amino-5-[2-(1-methylpyrazol-3-yl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 106104023
6-amino-5-(2-methoxyethoxy)-3H-1,3-benzoxazol-2-one
CID 115425894
6-amino-5-(3-methoxypropoxy)-3H-1,3-benzoxazol-2-one
CID 113307464

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one (CID 106243226) is 6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one is COCC(O)CCNc1cc2[nH]c(=O)oc2cc1N.
What is the InChIKey of 6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is HCWLDKVDVVBVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-18-6-7(16)2-3-14-9-5-10-11(4-8(9)13)19-12(17)15-10/h4-5,7,14,16H,2-3,6,13H2,1H3,(H,15,17).
What are the key properties of 6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 267.29 g/mol, XLogP of 0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(3-hydroxy-4-methoxybutyl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 106243226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).