1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea

C24H26ClN5O — CID 43991436

IUPAC1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea
SMILESCc1c(Cl)cccc1NC(=O)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1
InChIInChI=1S/C24H26ClN5O/c1-17-20(25)10-7-11-21(17)27-24(31)26-19-9-6-8-18(16-19)22-12-13-23(29-28-22)30-14-4-2-3-5-15-30/h6-13,16H,2-5,14-15H2,1H3,(H2,26,27,31)
InChIKeyQYKAIZXIBLLYGW-UHFFFAOYSA-N
MW435.96 g/mol
LogP6.13
Rot. Bonds4

About 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea

1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea (PubChem CID 43991436) has the molecular formula C24H26ClN5O and a molecular weight of 435.96 g/mol. Its IUPAC name is 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea
PubChem CID43991436
Molecular FormulaC24H26ClN5O
Molecular Weight435.96 g/mol
Exact Mass435.18
IUPAC Name1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea
SMILESCc1c(Cl)cccc1NC(=O)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1
InChIInChI=1S/C24H26ClN5O/c1-17-20(25)10-7-11-21(17)27-24(31)26-19-9-6-8-18(16-19)22-12-13-23(29-28-22)30-14-4-2-3-5-15-30/h6-13,16H,2-5,14-15H2,1H3,(H2,26,27,31)
InChIKeyQYKAIZXIBLLYGW-UHFFFAOYSA-N
XLogP6.13
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea
CID 43991454
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-(2,5-dimethylphenyl)urea
CID 43991451
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-(4-propan-2-ylphenyl)urea
CID 43991446
1-(2-chlorophenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea
CID 43991973
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-methoxyphenyl)urea
CID 43991414
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-(3-chloro-2-methylphenyl)urea?
The IUPAC name of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea (CID 43991436) is 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea.
What is the SMILES notation for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea?
The canonical SMILES for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea is Cc1c(Cl)cccc1NC(=O)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1.
What is the InChIKey of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea?
The InChIKey is QYKAIZXIBLLYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O/c1-17-20(25)10-7-11-21(17)27-24(31)26-19-9-6-8-18(16-19)22-12-13-23(29-28-22)30-14-4-2-3-5-15-30/h6-13,16H,2-5,14-15H2,1H3,(H2,26,27,31).
What are the key properties of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea?
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea has a molecular weight of 435.96 g/mol, XLogP of 6.13, 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-(3-chloro-2-methylphenyl)urea is sourced from PubChem (CID 43991436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).