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

C16H26N4O — CID 114537185

IUPACN'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN1CC(C)N(C)C(C)C1
InChIInChI=1S/C16H26N4O/c1-11-7-14(16(17)18-21)5-6-15(11)10-20-8-12(2)19(4)13(3)9-20/h5-7,12-13,21H,8-10H2,1-4H3,(H2,17,18)
InChIKeyIOCXCICTRKGZAO-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.61
Rot. Bonds3

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

N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide (PubChem CID 114537185) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
PubChem CID114537185
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC NameN'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN1CC(C)N(C)C(C)C1
InChIInChI=1S/C16H26N4O/c1-11-7-14(16(17)18-21)5-6-15(11)10-20-8-12(2)19(4)13(3)9-20/h5-7,12-13,21H,8-10H2,1-4H3,(H2,17,18)
InChIKeyIOCXCICTRKGZAO-UHFFFAOYSA-N
XLogP1.61
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.61
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

3-chloro-N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102667525
N'-hydroxy-3-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzenecarboximidamide
CID 114482975
4-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114483161
N'-hydroxy-3-methyl-4-[(2-methylmorpholin-4-yl)methyl]benzenecarboximidamide
CID 114482438
N'-hydroxy-3-methyl-4-[(2-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 114482620
4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482998
3-chloro-4-[(2,6-dimethylmorpholin-4-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666774
4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106669732
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
4-[(cyclopentylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482642
N'-hydroxy-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]pyridine-2-carboximidamide
CID 136960068
3-chloro-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102668019

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide (CID 114537185) is N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CN1CC(C)N(C)C(C)C1.
What is the InChIKey of N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide?
The InChIKey is IOCXCICTRKGZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-11-7-14(16(17)18-21)5-6-15(11)10-20-8-12(2)19(4)13(3)9-20/h5-7,12-13,21H,8-10H2,1-4H3,(H2,17,18).
What are the key properties of N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide?
N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide has a molecular weight of 290.41 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 114537185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).