3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide

C15H17ClN4O — CID 102667374

IUPAC3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide
SMILESC[C@H](NCc1ccc(/C(N)=N/O)cc1Cl)c1ccncc1
InChIInChI=1S/C15H17ClN4O/c1-10(11-4-6-18-7-5-11)19-9-13-3-2-12(8-14(13)16)15(17)20-21/h2-8,10,19,21H,9H2,1H3,(H2,17,20)/t10-/m0/s1
InChIKeyOLCSLYKXLVVCFF-JTQLQIEISA-N
MW304.78 g/mol
LogP2.68
Rot. Bonds5

About 3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide (PubChem CID 102667374) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide
PubChem CID102667374
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide
SMILESC[C@H](NCc1ccc(/C(N)=N/O)cc1Cl)c1ccncc1
InChIInChI=1S/C15H17ClN4O/c1-10(11-4-6-18-7-5-11)19-9-13-3-2-12(8-14(13)16)15(17)20-21/h2-8,10,19,21H,9H2,1H3,(H2,17,20)/t10-/m0/s1
InChIKeyOLCSLYKXLVVCFF-JTQLQIEISA-N
XLogP2.68
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.68
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-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide
CID 102667052
(1R)-N-[(2-chloro-4-methylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 106862995
3-chloro-N'-hydroxy-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 102667263
3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102667216
3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
CID 102667250
N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide
CID 104930166
2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide
CID 102667428
3-chloro-4-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667113
3-chloro-4-[[1-(4-chlorophenyl)ethylamino]methyl]benzamide
CID 102664284
2,4-dichloro-6-[(1-pyridin-4-ylethylamino)methyl]phenol
CID 43202255
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide
CID 103110690

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide (CID 102667374) is 3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide is C[C@H](NCc1ccc(/C(N)=N/O)cc1Cl)c1ccncc1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide?
The InChIKey is OLCSLYKXLVVCFF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-10(11-4-6-18-7-5-11)19-9-13-3-2-12(8-14(13)16)15(17)20-21/h2-8,10,19,21H,9H2,1H3,(H2,17,20)/t10-/m0/s1.
What are the key properties of 3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide has a molecular weight of 304.78 g/mol, XLogP of 2.68, 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-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 102667374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).