3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one

C29H37N5O4 — CID 14884451

About 3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one

3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 14884451) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
• PubChem CID: 14884451
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: 3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
• SMILES: Cc1nc2cc(C3=NNC(=O)CC3)ccc2n1CCNCC(O)COc1ccc(CCOCC2CC2)cc1
• InChI: InChI=1S/C29H37N5O4/c1-20-31-27-16-23(26-9-11-29(36)33-32-26)6-10-28(27)34(20)14-13-30-17-24(35)19-38-25-7-4-21(5-8-25)12-15-37-18-22-2-3-22/h4-8,10,16,22,24,30,35H,2-3,9,11-15,17-19H2,1H3,(H,33,36)
• InChIKey: UBWRUFRTRMXINA-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 110.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?

The IUPAC name of 3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 14884451) is 3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one.

What is the SMILES notation for 3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?

The canonical SMILES for 3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one is Cc1nc2cc(C3=NNC(=O)CC3)ccc2n1CCNCC(O)COc1ccc(CCOCC2CC2)cc1.

What is the InChIKey of 3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?

The InChIKey is UBWRUFRTRMXINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-20-31-27-16-23(26-9-11-29(36)33-32-26)6-10-28(27)34(20)14-13-30-17-24(35)19-38-25-7-4-21(5-8-25)12-15-37-18-22-2-3-22/h4-8,10,16,22,24,30,35H,2-3,9,11-15,17-19H2,1H3,(H,33,36).

What are the key properties of 3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one?

3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 519.65 g/mol, XLogP of 2.96, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[[3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-2-methylbenzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 14884451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).