4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide

C₂₄H₃₀N₄O₄ — CID 54836486

About 4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide

4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide (PubChem CID 54836486) has the molecular formula C₂₄H₃₀N₄O₄ and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide
• PubChem CID: 54836486
• Molecular Formula: C₂₄H₃₀N₄O₄
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.23
• IUPAC Name: 4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCNC(=O)c1ccc(NCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)cc1
• InChI: InChI=1S/C24H30N4O4/c1-16-20(5-3-6-21(16)28-24(31)18-7-8-18)27-22(29)15-26-19-11-9-17(10-12-19)23(30)25-13-4-14-32-2/h3,5-6,9-12,18,26H,4,7-8,13-15H2,1-2H3,(H,25,30)(H,27,29)(H,28,31)
• InChIKey: SFEIEQDFUAPHPW-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide (CID 54836486) is 4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccc(NCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)cc1.

What is the InChIKey of 4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide?

The InChIKey is SFEIEQDFUAPHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-16-20(5-3-6-21(16)28-24(31)18-7-8-18)27-22(29)15-26-19-11-9-17(10-12-19)23(30)25-13-4-14-32-2/h3,5-6,9-12,18,26H,4,7-8,13-15H2,1-2H3,(H,25,30)(H,27,29)(H,28,31).

What are the key properties of 4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide?

4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide has a molecular weight of 438.53 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 54836486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54836486 — identifiers, structure, computed properties (public domain)

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