2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one

C22H29N5O3 — CID 128991965

IUPAC2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
SMILESCOCCN(C)c1cnn(C2CCCN(C(C)c3nc4ccccc4o3)C2)c(=O)c1
InChIInChI=1S/C22H29N5O3/c1-16(22-24-19-8-4-5-9-20(19)30-22)26-10-6-7-17(15-26)27-21(28)13-18(14-23-27)25(2)11-12-29-3/h4-5,8-9,13-14,16-17H,6-7,10-12,15H2,1-3H3
InChIKeyUNAMLHHRHGMNMF-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.87
Rot. Bonds7

About 2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one

2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one (PubChem CID 128991965) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
PubChem CID128991965
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
SMILESCOCCN(C)c1cnn(C2CCCN(C(C)c3nc4ccccc4o3)C2)c(=O)c1
InChIInChI=1S/C22H29N5O3/c1-16(22-24-19-8-4-5-9-20(19)30-22)26-10-6-7-17(15-26)27-21(28)13-18(14-23-27)25(2)11-12-29-3/h4-5,8-9,13-14,16-17H,6-7,10-12,15H2,1-3H3
InChIKeyUNAMLHHRHGMNMF-UHFFFAOYSA-N
XLogP2.87
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one with MolForge

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Related Compounds

5-[2-methoxyethyl(methyl)amino]-2-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyridazin-3-one
CID 128981240
2-[1-(furan-2-ylmethyl)piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 128981232
5-[2-methoxyethyl(methyl)amino]-2-[1-[(3-propan-2-yloxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one
CID 128970049
5-[2-methoxyethyl(methyl)amino]-2-piperidin-3-ylpyridazin-3-one
CID 119030875
5-[methyl(propan-2-yl)amino]-2-[(3R)-1-[(1-phenylimidazol-2-yl)methyl]piperidin-3-yl]pyridazin-3-one
CID 129323669
2-[1-(3,4-dihydro-2H-pyran-2-ylmethyl)piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one
CID 122139461
5-[methyl(propan-2-yl)amino]-2-[(3R)-1-(2-methyl-4-pyridinyl)piperidin-3-yl]pyridazin-3-one
CID 124881433
5-[methyl(propan-2-yl)amino]-2-[(3S)-1-(2-methyl-4-pyridinyl)piperidin-3-yl]pyridazin-3-one
CID 124881432
2-[1-(2-amino-2-methylpropyl)piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one;hydrochloride
CID 120857935
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1,3-benzoxazol-2-amine
CID 71879901
2-[(3S)-1-[(1S)-1-(3-methoxyphenyl)ethyl]piperidin-3-yl]-1,3-benzoxazole
CID 95786176

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
The IUPAC name of 2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one (CID 128991965) is 2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one.
What is the SMILES notation for 2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
The canonical SMILES for 2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one is COCCN(C)c1cnn(C2CCCN(C(C)c3nc4ccccc4o3)C2)c(=O)c1.
What is the InChIKey of 2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
The InChIKey is UNAMLHHRHGMNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-16(22-24-19-8-4-5-9-20(19)30-22)26-10-6-7-17(15-26)27-21(28)13-18(14-23-27)25(2)11-12-29-3/h4-5,8-9,13-14,16-17H,6-7,10-12,15H2,1-3H3.
What are the key properties of 2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one has a molecular weight of 411.51 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(1,3-benzoxazol-2-yl)ethyl]piperidin-3-yl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one is sourced from PubChem (CID 128991965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).