3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide

C15H23ClN4O — CID 102667525

IUPAC3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
SMILESCC1CN(Cc2ccc(/C(N)=N/O)cc2Cl)CC(C)N1C
InChIInChI=1S/C15H23ClN4O/c1-10-7-20(8-11(2)19(10)3)9-13-5-4-12(6-14(13)16)15(17)18-21/h4-6,10-11,21H,7-9H2,1-3H3,(H2,17,18)
InChIKeyREYMSFGISPCOHI-UHFFFAOYSA-N
MW310.83 g/mol
LogP1.96
Rot. Bonds3

About 3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide (PubChem CID 102667525) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
PubChem CID102667525
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
SMILESCC1CN(Cc2ccc(/C(N)=N/O)cc2Cl)CC(C)N1C
InChIInChI=1S/C15H23ClN4O/c1-10-7-20(8-11(2)19(10)3)9-13-5-4-12(6-14(13)16)15(17)18-21/h4-6,10-11,21H,7-9H2,1-3H3,(H2,17,18)
InChIKeyREYMSFGISPCOHI-UHFFFAOYSA-N
XLogP1.96
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 51.96
H-Bond Donors ≤ 52
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-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 114537185
3-chloro-4-[(2,6-dimethylmorpholin-4-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666774
3-chloro-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102668019
3-chloro-N'-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102666772
4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide
CID 102666797
3-chloro-4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 102666931
3-chloro-N'-hydroxy-4-[(4-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 102666939
3-chloro-N'-hydroxy-4-[(2,2,6-trimethylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 102666906
3-chloro-4-[(2,4-dimethylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666917
3-chloro-4-[(2,2-dimethylmorpholin-4-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666835
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106669732

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide (CID 102667525) is 3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide is CC1CN(Cc2ccc(/C(N)=N/O)cc2Cl)CC(C)N1C.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide?
The InChIKey is REYMSFGISPCOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O/c1-10-7-20(8-11(2)19(10)3)9-13-5-4-12(6-14(13)16)15(17)18-21/h4-6,10-11,21H,7-9H2,1-3H3,(H2,17,18).
What are the key properties of 3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide has a molecular weight of 310.83 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 102667525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).