4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide

C12H17ClN4O2 — CID 102667101

IUPAC4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide
SMILESNC(=O)CCCNCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C12H17ClN4O2/c13-10-6-8(12(15)17-19)3-4-9(10)7-16-5-1-2-11(14)18/h3-4,6,16,19H,1-2,5,7H2,(H2,14,18)(H2,15,17)
InChIKeyORPWWYGDOYFVCM-UHFFFAOYSA-N
MW284.75 g/mol
LogP0.79
Rot. Bonds7

About 4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide

4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide (PubChem CID 102667101) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide.

Molecular Properties

Compound Name4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide
PubChem CID102667101
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC Name4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide
SMILESNC(=O)CCCNCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C12H17ClN4O2/c13-10-6-8(12(15)17-19)3-4-9(10)7-16-5-1-2-11(14)18/h3-4,6,16,19H,1-2,5,7H2,(H2,14,18)(H2,15,17)
InChIKeyORPWWYGDOYFVCM-UHFFFAOYSA-N
XLogP0.79
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 50.79
H-Bond Donors ≤ 54
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

5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide
CID 106237572
3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114267018
3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide
CID 106136322
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide
CID 102667236
3-chloro-N'-hydroxy-4-[(4-propan-2-yloxybutylamino)methyl]benzenecarboximidamide
CID 106011956
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
4-[(2-chloro-4-methylphenyl)methylamino]butanamide
CID 106862371
3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide
CID 102666967
3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide
CID 102667052
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide
CID 102667469

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide?
The IUPAC name of 4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide (CID 102667101) is 4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide.
What is the SMILES notation for 4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide?
The canonical SMILES for 4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide is NC(=O)CCCNCc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide?
The InChIKey is ORPWWYGDOYFVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c13-10-6-8(12(15)17-19)3-4-9(10)7-16-5-1-2-11(14)18/h3-4,6,16,19H,1-2,5,7H2,(H2,14,18)(H2,15,17).
What are the key properties of 4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide?
4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide has a molecular weight of 284.75 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide is sourced from PubChem (CID 102667101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).