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

C19H24N6O3 — CID 12849884

IUPAC1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCn1nc(-c2ccc(OC)c(OC)c2)ccc1=O
InChIInChI=1S/C19H24N6O3/c1-21-19(23-13-20)22-10-4-5-11-25-18(26)9-7-15(24-25)14-6-8-16(27-2)17(12-14)28-3/h6-9,12H,4-5,10-11H2,1-3H3,(H2,21,22,23)
InChIKeyKKCAVWPYRROMRC-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.35
Rot. Bonds8

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

1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine (PubChem CID 12849884) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine
PubChem CID12849884
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCn1nc(-c2ccc(OC)c(OC)c2)ccc1=O
InChIInChI=1S/C19H24N6O3/c1-21-19(23-13-20)22-10-4-5-11-25-18(26)9-7-15(24-25)14-6-8-16(27-2)17(12-14)28-3/h6-9,12H,4-5,10-11H2,1-3H3,(H2,21,22,23)
InChIKeyKKCAVWPYRROMRC-UHFFFAOYSA-N
XLogP1.35
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-cyano-2-methyl-3-[2-[3-(6-oxo-3-phenylpyridazin-1-yl)propylsulfanyl]ethyl]guanidine
CID 13048165
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide
CID 121050261
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(3-ethoxypropyl)acetamide
CID 3224540
N-(2-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885406
N-(3-chloro-4-methylphenyl)-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885434
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 7660007
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 121050192
N-[4-(diethylamino)phenyl]-4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885370
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 51044533
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885044
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
CID 16885474
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 3224542

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine (CID 12849884) is 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine is C/N=C(\NC#N)NCCCCn1nc(-c2ccc(OC)c(OC)c2)ccc1=O.
What is the InChIKey of 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine?
The InChIKey is KKCAVWPYRROMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-21-19(23-13-20)22-10-4-5-11-25-18(26)9-7-15(24-25)14-6-8-16(27-2)17(12-14)28-3/h6-9,12H,4-5,10-11H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine?
1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine has a molecular weight of 384.44 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]butyl]-2-methylguanidine is sourced from PubChem (CID 12849884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).