3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide

C14H15ClN4O — CID 102667052

IUPAC3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNCc2ccncc2)c(Cl)c1
InChIInChI=1S/C14H15ClN4O/c15-13-7-11(14(16)19-20)1-2-12(13)9-18-8-10-3-5-17-6-4-10/h1-7,18,20H,8-9H2,(H2,16,19)
InChIKeyUVLDPNOWJYFCGZ-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.12
Rot. Bonds5

About 3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide (PubChem CID 102667052) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide
PubChem CID102667052
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNCc2ccncc2)c(Cl)c1
InChIInChI=1S/C14H15ClN4O/c15-13-7-11(14(16)19-20)1-2-12(13)9-18-8-10-3-5-17-6-4-10/h1-7,18,20H,8-9H2,(H2,16,19)
InChIKeyUVLDPNOWJYFCGZ-UHFFFAOYSA-N
XLogP2.12
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.12
H-Bond Donors ≤ 53
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

3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide
CID 102667180
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114267018
3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide
CID 102667374
3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide
CID 102667163
3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide
CID 102666967
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide
CID 102667101
3-chloro-N'-hydroxy-4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzenecarboximidamide
CID 102667128
5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide
CID 106237572
3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide
CID 106400084
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide (CID 102667052) is 3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide is N/C(=N/O)c1ccc(CNCc2ccncc2)c(Cl)c1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide?
The InChIKey is UVLDPNOWJYFCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c15-13-7-11(14(16)19-20)1-2-12(13)9-18-8-10-3-5-17-6-4-10/h1-7,18,20H,8-9H2,(H2,16,19).
What are the key properties of 3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide has a molecular weight of 290.75 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 102667052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).