2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide

C12H17N3O3 — CID 77001315

IUPAC2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cc1ccc(C(N)=NO)cc1
InChIInChI=1S/C12H17N3O3/c1-18-7-6-14-11(16)8-9-2-4-10(5-3-9)12(13)15-17/h2-5,17H,6-8H2,1H3,(H2,13,15)(H,14,16)
InChIKeyOWSWZRLYUZDEKV-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.09
Rot. Bonds6

About 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide (PubChem CID 77001315) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide
PubChem CID77001315
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cc1ccc(C(N)=NO)cc1
InChIInChI=1S/C12H17N3O3/c1-18-7-6-14-11(16)8-9-2-4-10(5-3-9)12(13)15-17/h2-5,17H,6-8H2,1H3,(H2,13,15)(H,14,16)
InChIKeyOWSWZRLYUZDEKV-UHFFFAOYSA-N
XLogP0.09
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

N-[2-(2-amino-2-oxoethoxy)ethyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 106240241
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]acetamide
CID 77001262
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide
CID 106341715
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide
CID 77035835
N-(2-methoxyethyl)-2-[4-(2-methylpropyl)phenyl]acetamide
CID 78814646
N-(2-methoxyethyl)-2-(4-phenylphenyl)acetamide
CID 2094675
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 77001198
2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate
CID 83205911
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[(2-methylcyclopentyl)methyl]acetamide
CID 107420165
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
4-(N'-hydroxycarbamimidoyl)-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 76927606
3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide
CID 106098109

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide (CID 77001315) is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cc1ccc(C(N)=NO)cc1.
What is the InChIKey of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is OWSWZRLYUZDEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-7-6-14-11(16)8-9-2-4-10(5-3-9)12(13)15-17/h2-5,17H,6-8H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide?
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 251.29 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 77001315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).