1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea

C23H25N5O — CID 43991408

IUPAC1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1
InChIInChI=1S/C23H25N5O/c29-23(24-19-10-4-3-5-11-19)25-20-12-8-9-18(17-20)21-13-14-22(27-26-21)28-15-6-1-2-7-16-28/h3-5,8-14,17H,1-2,6-7,15-16H2,(H2,24,25,29)
InChIKeyHLHSTEYOTNYNCS-UHFFFAOYSA-N
MW387.49 g/mol
LogP5.17
Rot. Bonds4

About 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea

1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea (PubChem CID 43991408) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
PubChem CID43991408
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1
InChIInChI=1S/C23H25N5O/c29-23(24-19-10-4-3-5-11-19)25-20-12-8-9-18(17-20)21-13-14-22(27-26-21)28-15-6-1-2-7-16-28/h3-5,8-14,17H,1-2,6-7,15-16H2,(H2,24,25,29)
InChIKeyHLHSTEYOTNYNCS-UHFFFAOYSA-N
XLogP5.17
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 55.17
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-(4-propan-2-ylphenyl)urea
CID 43991446
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea
CID 43991412
1-phenyl-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992543
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-methoxyphenyl)urea
CID 43991414
1-(furan-2-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991870
1-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-3-thiophen-2-ylurea
CID 43991871
1-(2-methoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991819
1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991826
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,3-diphenylpropanamide
CID 43991321
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-(3-chloro-2-methylphenyl)urea
CID 43991436
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea
CID 43991451

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea (CID 43991408) is 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1.
What is the InChIKey of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea?
The InChIKey is HLHSTEYOTNYNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c29-23(24-19-10-4-3-5-11-19)25-20-12-8-9-18(17-20)21-13-14-22(27-26-21)28-15-6-1-2-7-16-28/h3-5,8-14,17H,1-2,6-7,15-16H2,(H2,24,25,29).
What are the key properties of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea?
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea has a molecular weight of 387.49 g/mol, XLogP of 5.17, 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-phenylurea is sourced from PubChem (CID 43991408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).