4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide

C30H37N3O2 — CID 27621600

About 4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide

4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide (PubChem CID 27621600) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide
• PubChem CID: 27621600
• Molecular Formula: C30H37N3O2
• Molecular Weight: 471.65 g/mol
• Exact Mass: 471.29
• IUPAC Name: 4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide
• SMILES: CCCCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1
• InChI: InChI=1S/C30H37N3O2/c1-4-5-20-35-28-16-12-25(13-17-28)30(34)31-21-29(24-10-14-27(15-11-24)32(2)3)33-19-18-23-8-6-7-9-26(23)22-33/h6-17,29H,4-5,18-22H2,1-3H3,(H,31,34)/t29-/m1/s1
• InChIKey: BLYNMJZKYBSFRZ-GDLZYMKVSA-N
• XLogP: 5.46
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide?

The IUPAC name of 4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide (CID 27621600) is 4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide.

What is the SMILES notation for 4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide?

The canonical SMILES for 4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide is CCCCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)cc1.

What is the InChIKey of 4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide?

The InChIKey is BLYNMJZKYBSFRZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-4-5-20-35-28-16-12-25(13-17-28)30(34)31-21-29(24-10-14-27(15-11-24)32(2)3)33-19-18-23-8-6-7-9-26(23)22-33/h6-17,29H,4-5,18-22H2,1-3H3,(H,31,34)/t29-/m1/s1.

What are the key properties of 4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide?

4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide has a molecular weight of 471.65 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide is sourced from PubChem (CID 27621600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).