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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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).