1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea

C26H31N5O — CID 43991446

IUPAC1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1
InChIInChI=1S/C26H31N5O/c1-19(2)20-10-12-22(13-11-20)27-26(32)28-23-9-7-8-21(18-23)24-14-15-25(30-29-24)31-16-5-3-4-6-17-31/h7-15,18-19H,3-6,16-17H2,1-2H3,(H2,27,28,32)
InChIKeyKWJSGTSELYGVIM-UHFFFAOYSA-N
MW429.57 g/mol
LogP6.29
Rot. Bonds5

About 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea

1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 43991446) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID43991446
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1
InChIInChI=1S/C26H31N5O/c1-19(2)20-10-12-22(13-11-20)27-26(32)28-23-9-7-8-21(18-23)24-14-15-25(30-29-24)31-16-5-3-4-6-17-31/h7-15,18-19H,3-6,16-17H2,1-2H3,(H2,27,28,32)
InChIKeyKWJSGTSELYGVIM-UHFFFAOYSA-N
XLogP6.29
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 56.29
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-phenylurea
CID 43991408
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea
CID 43991412
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-(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-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991826
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-(furan-2-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991870
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea
CID 43991454
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea
CID 43991451
1-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-3-thiophen-2-ylurea
CID 43991871

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea (CID 43991446) is 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1.
What is the InChIKey of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is KWJSGTSELYGVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-19(2)20-10-12-22(13-11-20)27-26(32)28-23-9-7-8-21(18-23)24-14-15-25(30-29-24)31-16-5-3-4-6-17-31/h7-15,18-19H,3-6,16-17H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea?
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 429.57 g/mol, XLogP of 6.29, 5 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-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 43991446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).