3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide

C13H20N4O2 — CID 106096843

IUPAC3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NCc1ccccc1/C(N)=N/O
InChIInChI=1S/C13H20N4O2/c1-13(2,7-11(14)18)16-8-9-5-3-4-6-10(9)12(15)17-19/h3-6,16,19H,7-8H2,1-2H3,(H2,14,18)(H2,15,17)
InChIKeyBSMIFAJZMWSSPY-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.52
Rot. Bonds6

About 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide

3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide (PubChem CID 106096843) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide
PubChem CID106096843
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NCc1ccccc1/C(N)=N/O
InChIInChI=1S/C13H20N4O2/c1-13(2,7-11(14)18)16-8-9-5-3-4-6-10(9)12(15)17-19/h3-6,16,19H,7-8H2,1-2H3,(H2,14,18)(H2,15,17)
InChIKeyBSMIFAJZMWSSPY-UHFFFAOYSA-N
XLogP0.52
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.52
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

2-[(3-ethylpentan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77055815
N-[2-[[2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]ethyl]acetamide
CID 77027555
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 114942647
3-[(2,4-dimethylphenyl)methylamino]-3-methylbutanamide
CID 106095989
N'-hydroxy-2-(propylaminomethyl)benzenecarboximidamide
CID 77028736
N'-hydroxy-2-[(3-methylbut-2-enylamino)methyl]benzenecarboximidamide
CID 114155961
N'-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide
CID 43128379
3-[(4-fluoro-2-methylphenyl)methylamino]-3-methylbutanamide
CID 104580146
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 139085269
N'-hydroxy-2-(2-hydroxyethyl)benzenecarboximidamide
CID 142791611
2-[(4-chloroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026609
2-[(2-chloroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026856

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide?
The IUPAC name of 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide (CID 106096843) is 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide.
What is the SMILES notation for 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide?
The canonical SMILES for 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide is CC(C)(CC(N)=O)NCc1ccccc1/C(N)=N/O.
What is the InChIKey of 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide?
The InChIKey is BSMIFAJZMWSSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-13(2,7-11(14)18)16-8-9-5-3-4-6-10(9)12(15)17-19/h3-6,16,19H,7-8H2,1-2H3,(H2,14,18)(H2,15,17).
What are the key properties of 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide?
3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide has a molecular weight of 264.33 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide is sourced from PubChem (CID 106096843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).