3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide

C15H22ClN3O2 — CID 102667284

IUPAC3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNCC2(O)CCCCC2)c(Cl)c1
InChIInChI=1S/C15H22ClN3O2/c16-13-8-11(14(17)19-21)4-5-12(13)9-18-10-15(20)6-2-1-3-7-15/h4-5,8,18,20-21H,1-3,6-7,9-10H2,(H2,17,19)
InChIKeySYRNPVLXQJWIHH-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.22
Rot. Bonds5

About 3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide (PubChem CID 102667284) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide
PubChem CID102667284
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNCC2(O)CCCCC2)c(Cl)c1
InChIInChI=1S/C15H22ClN3O2/c16-13-8-11(14(17)19-21)4-5-12(13)9-18-10-15(20)6-2-1-3-7-15/h4-5,8,18,20-21H,1-3,6-7,9-10H2,(H2,17,19)
InChIKeySYRNPVLXQJWIHH-UHFFFAOYSA-N
XLogP2.22
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.22
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

N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide
CID 77056304
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-[[(2-methylcyclopentyl)methylamino]methyl]benzenecarboximidamide
CID 107418885
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
4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide
CID 102666797
5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide
CID 106237572
3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide
CID 102667052
4-[[(1-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzamide
CID 114480437
3-chloro-N'-hydroxy-4-[[(2-methylcyclopentyl)amino]methyl]benzenecarboximidamide
CID 102667145

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide (CID 102667284) is 3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide is N/C(=N/O)c1ccc(CNCC2(O)CCCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is SYRNPVLXQJWIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c16-13-8-11(14(17)19-21)4-5-12(13)9-18-10-15(20)6-2-1-3-7-15/h4-5,8,18,20-21H,1-3,6-7,9-10H2,(H2,17,19).
What are the key properties of 3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 311.81 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 102667284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).