N'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide

C24H24Cl2N4O2 — CID 176697853

IUPACN'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide
SMILESCc1ccc(CC(CCl)/N=C(\NO)c2cnncc2Oc2cccc(C3CC3)c2)c(Cl)c1
InChIInChI=1S/C24H24Cl2N4O2/c1-15-5-6-18(22(26)9-15)10-19(12-25)29-24(30-31)21-13-27-28-14-23(21)32-20-4-2-3-17(11-20)16-7-8-16/h2-6,9,11,13-14,16,19,31H,7-8,10,12H2,1H3,(H,29,30)
InChIKeyIJSAFBNDOMNCGC-UHFFFAOYSA-N
MW471.39 g/mol
LogP5.68
Rot. Bonds8

About N'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide

N'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide (PubChem CID 176697853) has the molecular formula C24H24Cl2N4O2 and a molecular weight of 471.39 g/mol. Its IUPAC name is N'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide.

Molecular Properties

Compound NameN'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide
PubChem CID176697853
Molecular FormulaC24H24Cl2N4O2
Molecular Weight471.39 g/mol
Exact Mass470.13
IUPAC NameN'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide
SMILESCc1ccc(CC(CCl)/N=C(\NO)c2cnncc2Oc2cccc(C3CC3)c2)c(Cl)c1
InChIInChI=1S/C24H24Cl2N4O2/c1-15-5-6-18(22(26)9-15)10-19(12-25)29-24(30-31)21-13-27-28-14-23(21)32-20-4-2-3-17(11-20)16-7-8-16/h2-6,9,11,13-14,16,19,31H,7-8,10,12H2,1H3,(H,29,30)
InChIKeyIJSAFBNDOMNCGC-UHFFFAOYSA-N
XLogP5.68
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide
CID 176975754
N'-[(2R)-1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-cyclopropyl-2-fluorophenoxy)-N-hydroxyquinoline-4-carboximidamide
CID 168854911
5-(3-cyclopropylphenoxy)-N-[1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-methylpyridazine-4-carboxamide
CID 171812570
5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide
CID 169041139
2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3-cyclopropylphenoxy)pyridine-4-carboxamide
CID 171612271
1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]cyclopentyl]benzene
CID 163917295
5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfonylpyrimidine-4-carboxamide
CID 175980310
N-[(2R)-1-aminooxy-3-(2-chloro-4-methylphenyl)propan-2-yl]-3-(3-ethynylphenoxy)quinoline-4-carboxamide
CID 162385389
6-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 170019167
2-(2-chloro-4-methylphenyl)-1-pyrazin-2-ylethanol
CID 106867263
1-chloro-3-(2-chloro-4-methylphenyl)propan-2-amine;hydrochloride
CID 162376791
[1-(2-chloro-4-methylphenyl)-3-pyridin-3-ylpropan-2-yl]hydrazine
CID 106868440

Frequently Asked Questions

What is the IUPAC name of N'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide?
The IUPAC name of N'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide (CID 176697853) is N'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide.
What is the SMILES notation for N'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide?
The canonical SMILES for N'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide is Cc1ccc(CC(CCl)/N=C(\NO)c2cnncc2Oc2cccc(C3CC3)c2)c(Cl)c1.
What is the InChIKey of N'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide?
The InChIKey is IJSAFBNDOMNCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O2/c1-15-5-6-18(22(26)9-15)10-19(12-25)29-24(30-31)21-13-27-28-14-23(21)32-20-4-2-3-17(11-20)16-7-8-16/h2-6,9,11,13-14,16,19,31H,7-8,10,12H2,1H3,(H,29,30).
What are the key properties of N'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide?
N'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide has a molecular weight of 471.39 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-chloro-3-(2-chloro-4-methylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxypyridazine-4-carboximidamide is sourced from PubChem (CID 176697853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).