N'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide

C26H29ClN4O3 — CID 176975754

IUPACN'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide
SMILESCc1ccc(CC(CCl)/N=C(\NO)c2c(Oc3cccc(C4CC4)c3)cnn(C)c2=O)cc1C
InChIInChI=1S/C26H29ClN4O3/c1-16-7-8-18(11-17(16)2)12-21(14-27)29-25(30-33)24-23(15-28-31(3)26(24)32)34-22-6-4-5-20(13-22)19-9-10-19/h4-8,11,13,15,19,21,33H,9-10,12,14H2,1-3H3,(H,29,30)
InChIKeyVHILLIXZHAJPRJ-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.64
Rot. Bonds8

About N'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide

N'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide (PubChem CID 176975754) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is N'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide.

Molecular Properties

Compound NameN'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide
PubChem CID176975754
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC NameN'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide
SMILESCc1ccc(CC(CCl)/N=C(\NO)c2c(Oc3cccc(C4CC4)c3)cnn(C)c2=O)cc1C
InChIInChI=1S/C26H29ClN4O3/c1-16-7-8-18(11-17(16)2)12-21(14-27)29-25(30-33)24-23(15-28-31(3)26(24)32)34-22-6-4-5-20(13-22)19-9-10-19/h4-8,11,13,15,19,21,33H,9-10,12,14H2,1-3H3,(H,29,30)
InChIKeyVHILLIXZHAJPRJ-UHFFFAOYSA-N
XLogP4.64
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-(3-cyclopropylphenoxy)-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]pyrazolo[1,5-b]pyridazine-4-carboxamide
CID 170633492
1-(3-cyclobutylphenyl)-2-(3,4-dimethylphenyl)ethanol
CID 114602227
8-chloro-7-(3-cyclopropylphenoxy)imidazo[1,2-b]pyridazine
CID 170633490
methyl 5-(3-cyclopropylphenoxy)-3-hydroxy-2-(2-methylprop-2-enyl)pyridine-4-carboxylate
CID 168896856
1-(3-cyclopropylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 106037870
5-(3-cyclopropylphenoxy)-N-[1-(2,4-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)oxypropan-2-yl]-3-methylpyridazine-4-carboxamide
CID 171812570
4-[[5-(3,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
CID 42832669
N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)-2-(3-methoxyphenyl)ethanamine
CID 114648370
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234
2-(3,4-dimethylphenyl)-1-(1,5-dimethylpyrazol-3-yl)ethanol
CID 114220124
2-[4-(1,5-dimethylpyrazol-4-yl)oxyphenyl]acetic acid
CID 115055262
1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]cyclopentyl]benzene
CID 163917295

Frequently Asked Questions

What is the IUPAC name of N'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide?
The IUPAC name of N'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide (CID 176975754) is N'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide.
What is the SMILES notation for N'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide?
The canonical SMILES for N'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide is Cc1ccc(CC(CCl)/N=C(\NO)c2c(Oc3cccc(C4CC4)c3)cnn(C)c2=O)cc1C.
What is the InChIKey of N'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide?
The InChIKey is VHILLIXZHAJPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-16-7-8-18(11-17(16)2)12-21(14-27)29-25(30-33)24-23(15-28-31(3)26(24)32)34-22-6-4-5-20(13-22)19-9-10-19/h4-8,11,13,15,19,21,33H,9-10,12,14H2,1-3H3,(H,29,30).
What are the key properties of N'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide?
N'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide has a molecular weight of 481.00 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-chloro-3-(3,4-dimethylphenyl)propan-2-yl]-5-(3-cyclopropylphenoxy)-N-hydroxy-2-methyl-3-oxopyridazine-4-carboximidamide is sourced from PubChem (CID 176975754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).