4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide

C14H21ClN4O — CID 77000793

IUPAC4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
SMILESCN1CCN(c2cc(Cl)ccc2C(N)=NO)CC1(C)C
InChIInChI=1S/C14H21ClN4O/c1-14(2)9-19(7-6-18(14)3)12-8-10(15)4-5-11(12)13(16)17-20/h4-5,8,20H,6-7,9H2,1-3H3,(H2,16,17)
InChIKeyRQTRFMJMELDHRM-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.96
Rot. Bonds2

About 4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide

4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide (PubChem CID 77000793) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
PubChem CID77000793
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
SMILESCN1CCN(c2cc(Cl)ccc2C(N)=NO)CC1(C)C
InChIInChI=1S/C14H21ClN4O/c1-14(2)9-19(7-6-18(14)3)12-8-10(15)4-5-11(12)13(16)17-20/h4-5,8,20H,6-7,9H2,1-3H3,(H2,16,17)
InChIKeyRQTRFMJMELDHRM-UHFFFAOYSA-N
XLogP1.96
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
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-4-methoxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 81296987
2-chloro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 77000772
4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 79187962
2-fluoro-N'-hydroxy-6-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 79519529
4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide
CID 114777065
4-chloro-N'-hydroxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
CID 79166568
5-chloro-2-(3,3-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 77016603
4-chloro-N'-hydroxy-2-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678753
4-chloro-2-(4-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 77024630
4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 63609906
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chloro-N'-hydroxybenzenecarboximidamide
CID 79916493
N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114851293

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide (CID 77000793) is 4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide is CN1CCN(c2cc(Cl)ccc2C(N)=NO)CC1(C)C.
What is the InChIKey of 4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide?
The InChIKey is RQTRFMJMELDHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-14(2)9-19(7-6-18(14)3)12-8-10(15)4-5-11(12)13(16)17-20/h4-5,8,20H,6-7,9H2,1-3H3,(H2,16,17).
What are the key properties of 4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide?
4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide has a molecular weight of 296.80 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 77000793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).