4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide

C27H29N5O4 — CID 121050984

IUPAC4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide
SMILESCCc1ccc(-c2ccc(=O)n(CC(=O)NCCNC(=O)c3ccc(NC(=O)C4CC4)cc3)n2)cc1
InChIInChI=1S/C27H29N5O4/c1-2-18-3-5-19(6-4-18)23-13-14-25(34)32(31-23)17-24(33)28-15-16-29-26(35)20-9-11-22(12-10-20)30-27(36)21-7-8-21/h3-6,9-14,21H,2,7-8,15-17H2,1H3,(H,28,33)(H,29,35)(H,30,36)
InChIKeyBYPXYKUSEHCRCE-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.37
Rot. Bonds10

About 4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide

4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide (PubChem CID 121050984) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide
PubChem CID121050984
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide
SMILESCCc1ccc(-c2ccc(=O)n(CC(=O)NCCNC(=O)c3ccc(NC(=O)C4CC4)cc3)n2)cc1
InChIInChI=1S/C27H29N5O4/c1-2-18-3-5-19(6-4-18)23-13-14-25(34)32(31-23)17-24(33)28-15-16-29-26(35)20-9-11-22(12-10-20)30-27(36)21-7-8-21/h3-6,9-14,21H,2,7-8,15-17H2,1H3,(H,28,33)(H,29,35)(H,30,36)
InChIKeyBYPXYKUSEHCRCE-UHFFFAOYSA-N
XLogP2.37
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropanecarbonylamino)-N-[2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]ethyl]benzamide
CID 121050109
N-(4-acetylphenyl)-2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7663125
N-(4-chlorophenyl)-2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7663387
N-(4-ethylphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6460502
4-(cyclopentanecarbonylamino)-N-[2-(propanoylamino)ethyl]benzamide
CID 121062258
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 7663294
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 121050978
2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]acetamide
CID 121051022
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8698992
N-[(4-ethylphenyl)methyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 5053346
ethyl 2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]acetate
CID 7662975
4-acetamido-N-[2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]ethyl]benzamide
CID 121052131

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide?
The IUPAC name of 4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide (CID 121050984) is 4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide?
The canonical SMILES for 4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide is CCc1ccc(-c2ccc(=O)n(CC(=O)NCCNC(=O)c3ccc(NC(=O)C4CC4)cc3)n2)cc1.
What is the InChIKey of 4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide?
The InChIKey is BYPXYKUSEHCRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-2-18-3-5-19(6-4-18)23-13-14-25(34)32(31-23)17-24(33)28-15-16-29-26(35)20-9-11-22(12-10-20)30-27(36)21-7-8-21/h3-6,9-14,21H,2,7-8,15-17H2,1H3,(H,28,33)(H,29,35)(H,30,36).
What are the key properties of 4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide?
4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide has a molecular weight of 487.56 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonylamino)-N-[2-[[2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 121050984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).