4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide

C21H25N5O2 — CID 71799880

IUPAC4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCCNc2ccc(-n3cccc3)nn2)cc1
InChIInChI=1S/C21H25N5O2/c1-2-3-16-28-18-8-6-17(7-9-18)21(27)23-13-12-22-19-10-11-20(25-24-19)26-14-4-5-15-26/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,22,24)(H,23,27)
InChIKeyRCVXQPUWVJJXAA-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.29
Rot. Bonds10

About 4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide

4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide (PubChem CID 71799880) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
PubChem CID71799880
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCCNc2ccc(-n3cccc3)nn2)cc1
InChIInChI=1S/C21H25N5O2/c1-2-3-16-28-18-8-6-17(7-9-18)21(27)23-13-12-22-19-10-11-20(25-24-19)26-14-4-5-15-26/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,22,24)(H,23,27)
InChIKeyRCVXQPUWVJJXAA-UHFFFAOYSA-N
XLogP3.29
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-phenoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 122307431
4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 122307616
4-butoxy-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 121066466
N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-4-pentoxybenzamide
CID 122326918
N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 122307300
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-4-pentoxybenzamide
CID 122288653
4-pentoxy-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
CID 122307900
4-butoxy-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46399393
6-cyclopentyloxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 122307519
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-pentoxybenzamide
CID 122293670
N-butyl-4-propoxybenzamide
CID 17142951
4-butoxy-N-hexadecylbenzamide
CID 4936106

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide (CID 71799880) is 4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide is CCCCOc1ccc(C(=O)NCCNc2ccc(-n3cccc3)nn2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
The InChIKey is RCVXQPUWVJJXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-2-3-16-28-18-8-6-17(7-9-18)21(27)23-13-12-22-19-10-11-20(25-24-19)26-14-4-5-15-26/h4-11,14-15H,2-3,12-13,16H2,1H3,(H,22,24)(H,23,27).
What are the key properties of 4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide?
4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide has a molecular weight of 379.46 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide is sourced from PubChem (CID 71799880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).