5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide

C13H19ClN4O2 — CID 106237572

IUPAC5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide
SMILESNC(=O)CCCCNCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C13H19ClN4O2/c14-11-7-9(13(16)18-20)4-5-10(11)8-17-6-2-1-3-12(15)19/h4-5,7,17,20H,1-3,6,8H2,(H2,15,19)(H2,16,18)
InChIKeyIVGUPXLXZHKZAP-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.18
Rot. Bonds8

About 5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide

5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide (PubChem CID 106237572) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide.

Molecular Properties

Compound Name5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide
PubChem CID106237572
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Name5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide
SMILESNC(=O)CCCCNCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C13H19ClN4O2/c14-11-7-9(13(16)18-20)4-5-10(11)8-17-6-2-1-3-12(15)19/h4-5,7,17,20H,1-3,6,8H2,(H2,15,19)(H2,16,18)
InChIKeyIVGUPXLXZHKZAP-UHFFFAOYSA-N
XLogP1.18
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.18
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

4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide
CID 102667101
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-chloro-N'-hydroxy-4-[(4-propan-2-yloxybutylamino)methyl]benzenecarboximidamide
CID 106011956
3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide
CID 102667236
3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide
CID 102666967
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide
CID 102667052
4-[(2-chloro-4-methylphenyl)methylamino]butanamide
CID 106862371
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide?
The IUPAC name of 5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide (CID 106237572) is 5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide.
What is the SMILES notation for 5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide?
The canonical SMILES for 5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide is NC(=O)CCCCNCc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide?
The InChIKey is IVGUPXLXZHKZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c14-11-7-9(13(16)18-20)4-5-10(11)8-17-6-2-1-3-12(15)19/h4-5,7,17,20H,1-3,6,8H2,(H2,15,19)(H2,16,18).
What are the key properties of 5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide?
5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide has a molecular weight of 298.77 g/mol, XLogP of 1.18, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide is sourced from PubChem (CID 106237572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).