1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea

C20H26N6O3 — CID 113043634

IUPAC1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nn1
InChIInChI=1S/C20H26N6O3/c1-14(2)21-20(27)22-18-5-6-19(24-23-18)26-9-7-25(8-10-26)12-15-3-4-16-17(11-15)29-13-28-16/h3-6,11,14H,7-10,12-13H2,1-2H3,(H2,21,22,23,27)
InChIKeyCRUJWHKBVJZOCT-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.06
Rot. Bonds5

About 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea

1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea (PubChem CID 113043634) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea
PubChem CID113043634
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nn1
InChIInChI=1S/C20H26N6O3/c1-14(2)21-20(27)22-18-5-6-19(24-23-18)26-9-7-25(8-10-26)12-15-3-4-16-17(11-15)29-13-28-16/h3-6,11,14H,7-10,12-13H2,1-2H3,(H2,21,22,23,27)
InChIKeyCRUJWHKBVJZOCT-UHFFFAOYSA-N
XLogP2.06
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea
CID 113014280
N-[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113040373
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 109179498
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340439
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide
CID 117094552
N-[4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 31629348
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide
CID 109174358
2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-benzylacetamide
CID 117085125
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate
CID 113043599
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine
CID 112863022
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118732

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea (CID 113043634) is 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nn1.
What is the InChIKey of 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea?
The InChIKey is CRUJWHKBVJZOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-14(2)21-20(27)22-18-5-6-19(24-23-18)26-9-7-25(8-10-26)12-15-3-4-16-17(11-15)29-13-28-16/h3-6,11,14H,7-10,12-13H2,1-2H3,(H2,21,22,23,27).
What are the key properties of 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea?
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea has a molecular weight of 398.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 113043634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).