N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide

C29H34N4O2 — CID 3314425

About N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide

N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide (PubChem CID 3314425) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide
• PubChem CID: 3314425
• Molecular Formula: C29H34N4O2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.27
• IUPAC Name: N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide
• SMILES: CCc1ccccc1NC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC(C)CC)c1
• InChI: InChI=1S/C29H34N4O2/c1-4-20(3)30-28(34)25-18-24(31-29(35)32-26-13-9-8-10-21(26)5-2)14-15-27(25)33-17-16-22-11-6-7-12-23(22)19-33/h6-15,18,20H,4-5,16-17,19H2,1-3H3,(H,30,34)(H2,31,32,35)
• InChIKey: IMCHJJNRXPVRQC-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide?

The IUPAC name of N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide (CID 3314425) is N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide.

What is the SMILES notation for N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide?

The canonical SMILES for N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide is CCc1ccccc1NC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC(C)CC)c1.

What is the InChIKey of N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide?

The InChIKey is IMCHJJNRXPVRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-4-20(3)30-28(34)25-18-24(31-29(35)32-26-13-9-8-10-21(26)5-2)14-15-27(25)33-17-16-22-11-6-7-12-23(22)19-33/h6-15,18,20H,4-5,16-17,19H2,1-3H3,(H,30,34)(H2,31,32,35).

What are the key properties of N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide?

N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide has a molecular weight of 470.62 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-ethylphenyl)carbamoylamino]benzamide is sourced from PubChem (CID 3314425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).