N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide

C33H42N2O3 — CID 21047946

About N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide (PubChem CID 21047946) has the molecular formula C33H42N2O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide
• PubChem CID: 21047946
• Molecular Formula: C33H42N2O3
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.32
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide
• SMILES: Cc1cc2c(cc1C(=O)c1ccc(C(=O)N(Cc3ccc(N(C)C)cc3)C(C)C)o1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C33H42N2O3/c1-21(2)35(20-23-10-12-24(13-11-23)34(8)9)31(37)29-15-14-28(38-29)30(36)25-19-27-26(18-22(25)3)32(4,5)16-17-33(27,6)7/h10-15,18-19,21H,16-17,20H2,1-9H3
• InChIKey: NTEQWPLCIVHXBT-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 53.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide (CID 21047946) is N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide.

What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide?

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide is Cc1cc2c(cc1C(=O)c1ccc(C(=O)N(Cc3ccc(N(C)C)cc3)C(C)C)o1)C(C)(C)CCC2(C)C.

What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide?

The InChIKey is NTEQWPLCIVHXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O3/c1-21(2)35(20-23-10-12-24(13-11-23)34(8)9)31(37)29-15-14-28(38-29)30(36)25-19-27-26(18-22(25)3)32(4,5)16-17-33(27,6)7/h10-15,18-19,21H,16-17,20H2,1-9H3.

What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide?

N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide has a molecular weight of 514.71 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-propan-2-ylfuran-2-carboxamide is sourced from PubChem (CID 21047946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).