3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide

C30H42FN5O2 — CID 18733075

About 3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide

3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide (PubChem CID 18733075) has the molecular formula C30H42FN5O2 and a molecular weight of 523.70 g/mol. Its IUPAC name is 3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide
• PubChem CID: 18733075
• Molecular Formula: C30H42FN5O2
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.33
• IUPAC Name: 3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide
• SMILES: CCCn1c(CN(CC(C)C)C(=O)c2cccc(F)c2)nc2cc(CNCCCN3CCOCC3)ccc21
• InChI: InChI=1S/C30H42FN5O2/c1-4-12-36-28-10-9-24(20-32-11-6-13-34-14-16-38-17-15-34)18-27(28)33-29(36)22-35(21-23(2)3)30(37)25-7-5-8-26(31)19-25/h5,7-10,18-19,23,32H,4,6,11-17,20-22H2,1-3H3
• InChIKey: NKVHJEFARWYCNO-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide?

The IUPAC name of 3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide (CID 18733075) is 3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide.

What is the SMILES notation for 3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide?

The canonical SMILES for 3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide is CCCn1c(CN(CC(C)C)C(=O)c2cccc(F)c2)nc2cc(CNCCCN3CCOCC3)ccc21.

What is the InChIKey of 3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide?

The InChIKey is NKVHJEFARWYCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN5O2/c1-4-12-36-28-10-9-24(20-32-11-6-13-34-14-16-38-17-15-34)18-27(28)33-29(36)22-35(21-23(2)3)30(37)25-7-5-8-26(31)19-25/h5,7-10,18-19,23,32H,4,6,11-17,20-22H2,1-3H3.

What are the key properties of 3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide?

3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide has a molecular weight of 523.70 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 18733075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).