1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea

C25H29N5O — CID 43991451

IUPAC1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c1
InChIInChI=1S/C25H29N5O/c1-18-10-11-19(2)23(16-18)27-25(31)26-21-9-7-8-20(17-21)22-12-13-24(29-28-22)30-14-5-3-4-6-15-30/h7-13,16-17H,3-6,14-15H2,1-2H3,(H2,26,27,31)
InChIKeyRAMGVWNDOOPADW-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.78
Rot. Bonds4

About 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea

1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea (PubChem CID 43991451) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea
PubChem CID43991451
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c1
InChIInChI=1S/C25H29N5O/c1-18-10-11-19(2)23(16-18)27-25(31)26-21-9-7-8-20(17-21)22-12-13-24(29-28-22)30-14-5-3-4-6-15-30/h7-13,16-17H,3-6,14-15H2,1-2H3,(H2,26,27,31)
InChIKeyRAMGVWNDOOPADW-UHFFFAOYSA-N
XLogP5.78
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(5-chloro-2-methylphenyl)urea
CID 43991445
1-(5-chloro-2-methylphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991851
1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991715
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea
CID 43991436
1-(3-chloro-2-methylphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991842
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
CID 43991408
1-(2-methoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991819
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-methoxyphenyl)urea
CID 43991414
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea
CID 43991446
1-(2,4-dimethylphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992699
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea
CID 43991454
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-methylphenyl)acetamide
CID 43991392

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea?
The IUPAC name of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea (CID 43991451) is 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea?
The canonical SMILES for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea is Cc1ccc(C)c(NC(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c1.
What is the InChIKey of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea?
The InChIKey is RAMGVWNDOOPADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-18-10-11-19(2)23(16-18)27-25(31)26-21-9-7-8-20(17-21)22-12-13-24(29-28-22)30-14-5-3-4-6-15-30/h7-13,16-17H,3-6,14-15H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea?
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea has a molecular weight of 415.54 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea is sourced from PubChem (CID 43991451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).