(4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone

C23H31N5O3 — CID 7292477

IUPAC(4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1
InChIInChI=1S/C23H31N5O3/c1-2-3-16-31-20-6-4-19(5-7-20)23(29)28-12-10-26(11-13-28)21-8-9-22(25-24-21)27-14-17-30-18-15-27/h4-9H,2-3,10-18H2,1H3
InChIKeyLYATYCGTUBXXAF-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.45
Rot. Bonds7

About (4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone

(4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone (PubChem CID 7292477) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
PubChem CID7292477
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name(4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1
InChIInChI=1S/C23H31N5O3/c1-2-3-16-31-20-6-4-19(5-7-20)23(29)28-12-10-26(11-13-28)21-8-9-22(25-24-21)27-14-17-30-18-15-27/h4-9H,2-3,10-18H2,1H3
InChIKeyLYATYCGTUBXXAF-UHFFFAOYSA-N
XLogP2.45
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone (CID 7292477) is (4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone?
The InChIKey is LYATYCGTUBXXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-2-3-16-31-20-6-4-19(5-7-20)23(29)28-12-10-26(11-13-28)21-8-9-22(25-24-21)27-14-17-30-18-15-27/h4-9H,2-3,10-18H2,1H3.
What are the key properties of (4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone?
(4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone has a molecular weight of 425.53 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 7292477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).