1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine

C18H22N6O2 — CID 13103588

IUPAC1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCn1nc(-c2ccc(OC)cc2)ccc1=O
InChIInChI=1S/C18H22N6O2/c1-20-18(22-13-19)21-11-3-4-12-24-17(25)10-9-16(23-24)14-5-7-15(26-2)8-6-14/h5-10H,3-4,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyJKFSSESRPPUGSN-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.35
Rot. Bonds7

About 1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine

1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine (PubChem CID 13103588) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine
PubChem CID13103588
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCn1nc(-c2ccc(OC)cc2)ccc1=O
InChIInChI=1S/C18H22N6O2/c1-20-18(22-13-19)21-11-3-4-12-24-17(25)10-9-16(23-24)14-5-7-15(26-2)8-6-14/h5-10H,3-4,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyJKFSSESRPPUGSN-UHFFFAOYSA-N
XLogP1.35
TPSA104.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-6-(4-piperidin-4-yloxyphenyl)pyridazin-3-one
CID 57390842
3-(4-Methoxy-phenyl)-N-(1-phenyl-propylidene-hydrazinocarbonylmethyl)-acrylamide
CID 5937436
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)-yl]-N-(2-phenylethyl)acetamide
CID 4993789
2-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)-N'-[(1E)-1-(4-methoxyphenyl)ethylidene]acetohydrazide
CID 135517025
2-[6-[3-(3,4-Dimethoxyphenyl)-6-oxopyridazin-1-yl]hexyl]guanidine
CID 11372218
2-[3-(4-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 49676141
2-[3-(2-Methoxy-phenyl)-6-oxo-6H-pyridazin-1-yl]-N-propyl-acetamide
CID 56603501
[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]methyl N-hexylcarbamate
CID 168298692
[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]methyl N-heptylcarbamate
CID 168299094
2-[3-(4-Methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 6852084
N-isopropyl-4-(3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)butanamide
CID 16885023
N-butyl-4-(3-(3-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)butanamide
CID 16885181

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine (CID 13103588) is 1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine is C/N=C(\NC#N)NCCCCn1nc(-c2ccc(OC)cc2)ccc1=O.
What is the InChIKey of 1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine?
The InChIKey is JKFSSESRPPUGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-20-18(22-13-19)21-11-3-4-12-24-17(25)10-9-16(23-24)14-5-7-15(26-2)8-6-14/h5-10H,3-4,11-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine?
1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine has a molecular weight of 354.41 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine is sourced from PubChem (CID 13103588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).