3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide

C14H20N4O3 — CID 106098109

IUPAC3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NC(=O)Cc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H20N4O3/c1-14(2,8-11(15)19)17-12(20)7-9-3-5-10(6-4-9)13(16)18-21/h3-6,21H,7-8H2,1-2H3,(H2,15,19)(H2,16,18)(H,17,20)
InChIKeyOSDCYJYKPKKQIR-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.09
Rot. Bonds6

About 3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide

3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide (PubChem CID 106098109) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide
PubChem CID106098109
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NC(=O)Cc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H20N4O3/c1-14(2,8-11(15)19)17-12(20)7-9-3-5-10(6-4-9)13(16)18-21/h3-6,21H,7-8H2,1-2H3,(H2,15,19)(H2,16,18)(H,17,20)
InChIKeyOSDCYJYKPKKQIR-UHFFFAOYSA-N
XLogP0.09
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.09
H-Bond Donors ≤ 54
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'}

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Related Compounds

N-(3,3-dimethylbutan-2-yl)-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 104829523
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide
CID 77001315
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpiperidin-4-yl)acetamide
CID 77001782
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 77001198
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide
CID 77001460
4-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylpentan-3-yl)benzamide
CID 106330933
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 106240241
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N,N-bis(2-hydroxyethyl)acetamide
CID 77001853
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3,4,4-trimethylpentanamide
CID 77009391
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[2-(methylsulfamoyl)ethyl]acetamide
CID 106341715
4-amino-N-[2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-oxoethyl]benzamide
CID 106096432
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[(5-methyl-1,3-oxazol-2-yl)methyl]acetamide
CID 106375720

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide?
The IUPAC name of 3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide (CID 106098109) is 3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide.
What is the SMILES notation for 3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide?
The canonical SMILES for 3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide is CC(C)(CC(N)=O)NC(=O)Cc1ccc(/C(N)=N/O)cc1.
What is the InChIKey of 3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide?
The InChIKey is OSDCYJYKPKKQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-14(2,8-11(15)19)17-12(20)7-9-3-5-10(6-4-9)13(16)18-21/h3-6,21H,7-8H2,1-2H3,(H2,15,19)(H2,16,18)(H,17,20).
What are the key properties of 3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide?
3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide has a molecular weight of 292.34 g/mol, XLogP of 0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 106098109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).