tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate

C30H42N6O3 — CID 118162296

About tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate

tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate (PubChem CID 118162296) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate
• PubChem CID: 118162296
• Molecular Formula: C30H42N6O3
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.33
• IUPAC Name: tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate
• SMILES: [H]/N=C(\N)N(CCCCc1cccc(C(OC2CCN(C)CC2)c2nc3ccccc3[nH]2)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H42N6O3/c1-30(2,3)39-29(37)36(28(31)32)17-8-7-10-21-11-9-12-22(20-21)26(38-23-15-18-35(4)19-16-23)27-33-24-13-5-6-14-25(24)34-27/h5-6,9,11-14,20,23,26H,7-8,10,15-19H2,1-4H3,(H3,31,32)(H,33,34)
• InChIKey: VZDCKGZTEDPJBM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 120.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate?

The IUPAC name of tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate (CID 118162296) is tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate?

The canonical SMILES for tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate is [H]/N=C(\N)N(CCCCc1cccc(C(OC2CCN(C)CC2)c2nc3ccccc3[nH]2)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate?

The InChIKey is VZDCKGZTEDPJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-30(2,3)39-29(37)36(28(31)32)17-8-7-10-21-11-9-12-22(20-21)26(38-23-15-18-35(4)19-16-23)27-33-24-13-5-6-14-25(24)34-27/h5-6,9,11-14,20,23,26H,7-8,10,15-19H2,1-4H3,(H3,31,32)(H,33,34).

What are the key properties of tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate?

tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate has a molecular weight of 534.71 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]butyl]-N-carbamimidoylcarbamate is sourced from PubChem (CID 118162296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).