2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide

C14H21N3O3 — CID 77035835

IUPAC2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide
SMILESCCC(COC)NC(=O)Cc1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H21N3O3/c1-3-12(9-20-2)16-13(18)8-10-4-6-11(7-5-10)14(15)17-19/h4-7,12,19H,3,8-9H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyXFFZHVKHDQTZKY-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.86
Rot. Bonds7

About 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide (PubChem CID 77035835) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide
PubChem CID77035835
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide
SMILESCCC(COC)NC(=O)Cc1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H21N3O3/c1-3-12(9-20-2)16-13(18)8-10-4-6-11(7-5-10)14(15)17-19/h4-7,12,19H,3,8-9H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyXFFZHVKHDQTZKY-UHFFFAOYSA-N
XLogP0.86
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide
CID 77001315
4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide
CID 43332996
N-(3,3-dimethylbutan-2-yl)-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 104829523
N-(1-cyclopentylethyl)-2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 77020413
N-(1-methoxybutan-2-yl)propanamide
CID 64590697
N-(4-amino-1-methoxybutan-2-yl)-2-(4-methoxyphenyl)acetamide
CID 106152212
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide
CID 77001396
N-butan-2-yl-N-ethyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 77001522
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]acetamide
CID 77001262
N'-hydroxy-4-[2-(1-methoxypropan-2-yloxy)ethoxy]benzenecarboximidamide
CID 77015867
N-(4-hydroxy-1-methoxybutan-2-yl)-2-(4-methylphenyl)acetamide
CID 103799183
N-(1-bromo-3-methoxypropan-2-yl)-2-(4-fluorophenyl)acetamide
CID 106184175

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide?
The IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide (CID 77035835) is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide?
The canonical SMILES for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide is CCC(COC)NC(=O)Cc1ccc(C(N)=NO)cc1.
What is the InChIKey of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide?
The InChIKey is XFFZHVKHDQTZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-12(9-20-2)16-13(18)8-10-4-6-11(7-5-10)14(15)17-19/h4-7,12,19H,3,8-9H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide?
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide has a molecular weight of 279.34 g/mol, XLogP of 0.86, 7 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-(1-methoxybutan-2-yl)acetamide is sourced from PubChem (CID 77035835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).