N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide

C29H37N3O2 — CID 143672622

About N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide

N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide (PubChem CID 143672622) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide
• PubChem CID: 143672622
• Molecular Formula: C29H37N3O2
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.29
• IUPAC Name: N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide
• SMILES: [H]/N=C(\CCc1ccc(NC(=O)C2CCC2)cc1)NC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C29H37N3O2/c1-28(2)16-17-29(3,4)24-18-21(11-14-23(24)28)27(34)32-25(30)15-10-19-8-12-22(13-9-19)31-26(33)20-6-5-7-20/h8-9,11-14,18,20H,5-7,10,15-17H2,1-4H3,(H,31,33)(H2,30,32,34)
• InChIKey: KPUYRMQIWCMBOA-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 82.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide?

The IUPAC name of N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide (CID 143672622) is N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide.

What is the SMILES notation for N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide?

The canonical SMILES for N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide is [H]/N=C(\CCc1ccc(NC(=O)C2CCC2)cc1)NC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide?

The InChIKey is KPUYRMQIWCMBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-28(2)16-17-29(3,4)24-18-21(11-14-23(24)28)27(34)32-25(30)15-10-19-8-12-22(13-9-19)31-26(33)20-6-5-7-20/h8-9,11-14,18,20H,5-7,10,15-17H2,1-4H3,(H,31,33)(H2,30,32,34).

What are the key properties of N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide?

N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide has a molecular weight of 459.63 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(cyclobutanecarbonylamino)phenyl]propanimidoyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide is sourced from PubChem (CID 143672622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).