1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea

C23H23N5O3 — CID 43991826

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N5O3/c29-23(25-18-7-9-20-21(14-18)31-15-30-20)24-17-6-4-5-16(13-17)19-8-10-22(27-26-19)28-11-2-1-3-12-28/h4-10,13-14H,1-3,11-12,15H2,(H2,24,25,29)
InChIKeyMMZNJXINAYOYBR-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.51
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea (PubChem CID 43991826) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
PubChem CID43991826
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N5O3/c29-23(25-18-7-9-20-21(14-18)31-15-30-20)24-17-6-4-5-16(13-17)19-8-10-22(27-26-19)28-11-2-1-3-12-28/h4-10,13-14H,1-3,11-12,15H2,(H2,24,25,29)
InChIKeyMMZNJXINAYOYBR-UHFFFAOYSA-N
XLogP4.51
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992554
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 50816257
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-(4-propan-2-ylphenyl)urea
CID 43991446
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-methoxyphenyl)urea
CID 43991414
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7593475
1-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-3-thiophen-2-ylurea
CID 43991871
N-(1,3-benzodioxol-5-yl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334562
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-(3-chloro-2-methylphenyl)urea
CID 43991436

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea (CID 43991826) is 1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea is O=C(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea?
The InChIKey is MMZNJXINAYOYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-23(25-18-7-9-20-21(14-18)31-15-30-20)24-17-6-4-5-16(13-17)19-8-10-22(27-26-19)28-11-2-1-3-12-28/h4-10,13-14H,1-3,11-12,15H2,(H2,24,25,29).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea has a molecular weight of 417.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea is sourced from PubChem (CID 43991826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).