3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide

C13H18N4O2 — CID 54987730

IUPAC3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC(C)/C(N)=N/O)c1nc2ccccc2o1
InChIInChI=1S/C13H18N4O2/c1-3-17(8-9(2)12(14)16-18)13-15-10-6-4-5-7-11(10)19-13/h4-7,9,18H,3,8H2,1-2H3,(H2,14,16)
InChIKeyUEQCTSLKZJRFEF-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.04
Rot. Bonds5

About 3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide

3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 54987730) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID54987730
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC(C)/C(N)=N/O)c1nc2ccccc2o1
InChIInChI=1S/C13H18N4O2/c1-3-17(8-9(2)12(14)16-18)13-15-10-6-4-5-7-11(10)19-13/h4-7,9,18H,3,8H2,1-2H3,(H2,14,16)
InChIKeyUEQCTSLKZJRFEF-UHFFFAOYSA-N
XLogP2.04
TPSA87.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybutanimidamide
CID 63223801
N'-(1,3-benzoxazol-2-yl)-N'-ethylpropane-1,3-diamine
CID 61034495
N-(2-bromoethyl)-N-ethyl-1,3-benzoxazol-2-amine
CID 80672616
methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate
CID 62007408
3-[(4,6-dimethoxypyrimidin-2-yl)-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 115354893
N-ethyl-N-(piperidin-4-ylmethyl)-1,3-benzoxazol-2-amine
CID 79719885
3-[ethyl-(1-methylimidazol-2-yl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76936481
N,N-bis(prop-2-enyl)-1,3-benzoxazol-2-amine
CID 44603809
3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979454
3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide
CID 54945094
4-[2-[1,3-benzoxazol-2-yl(methyl)amino]propyl]phenol
CID 71853717
3-[amino(1,3-benzoxazol-2-yl)amino]butanenitrile
CID 13373834

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide (CID 54987730) is 3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide is CCN(CC(C)/C(N)=N/O)c1nc2ccccc2o1.
What is the InChIKey of 3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is UEQCTSLKZJRFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-3-17(8-9(2)12(14)16-18)13-15-10-6-4-5-7-11(10)19-13/h4-7,9,18H,3,8H2,1-2H3,(H2,14,16).
What are the key properties of 3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide?
3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 262.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzoxazol-2-yl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 54987730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).