N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide

C41H53N3O3 — CID 20680169

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide (PubChem CID 20680169) has the molecular formula C41H53N3O3 and a molecular weight of 635.89 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide
• PubChem CID: 20680169
• Molecular Formula: C41H53N3O3
• Molecular Weight: 635.89 g/mol
• Exact Mass: 635.41
• IUPAC Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide
• SMILES: CCN(C)c1ccc(/N=C2\C=C(C(=O)NCCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)C(=O)c3ccccc32)c(C)c1
• InChI: InChI=1S/C41H53N3O3/c1-10-40(5,6)29-19-22-37(34(26-29)41(7,8)11-2)47-24-16-15-23-42-39(46)33-27-36(31-17-13-14-18-32(31)38(33)45)43-35-21-20-30(25-28(35)4)44(9)12-3/h13-14,17-22,25-27H,10-12,15-16,23-24H2,1-9H3,(H,42,46)/b43-36+
• InChIKey: DSKPZXPEULRHAZ-MJUMFWDOSA-N
• XLogP: 9.05
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.89
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide?

The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide (CID 20680169) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide.

What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide?

The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide is CCN(C)c1ccc(/N=C2\C=C(C(=O)NCCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)C(=O)c3ccccc32)c(C)c1.

What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide?

The InChIKey is DSKPZXPEULRHAZ-MJUMFWDOSA-N. The full InChI is InChI=1S/C41H53N3O3/c1-10-40(5,6)29-19-22-37(34(26-29)41(7,8)11-2)47-24-16-15-23-42-39(46)33-27-36(31-17-13-14-18-32(31)38(33)45)43-35-21-20-30(25-28(35)4)44(9)12-3/h13-14,17-22,25-27H,10-12,15-16,23-24H2,1-9H3,(H,42,46)/b43-36+.

What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide?

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide has a molecular weight of 635.89 g/mol, XLogP of 9.05, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide is sourced from PubChem (CID 20680169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).