3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride

C28H45Cl2N5O6 — CID 89051666

About 3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride

3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride (PubChem CID 89051666) has the molecular formula C28H45Cl2N5O6 and a molecular weight of 618.60 g/mol. Its IUPAC name is 3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride
• PubChem CID: 89051666
• Molecular Formula: C28H45Cl2N5O6
• Molecular Weight: 618.60 g/mol
• Exact Mass: 617.27
• IUPAC Name: 3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride
• SMILES: COCCCCN1c2c(cccc2C(=O)O)NC1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.Cl.Cl
• InChI: InChI=1S/C28H43N5O6.2ClH/c1-19(2)18-33(21-15-20(16-29-17-21)26(34)31-10-13-39-14-11-31)27(35)25-30-23-8-6-7-22(28(36)37)24(23)32(25)9-4-5-12-38-3;;/h6-8,19-21,25,29-30H,4-5,9-18H2,1-3H3,(H,36,37);2*1H/t20-,21+,25?;;/m1../s1
• InChIKey: NXBKLYAKBARJEL-QYEVGABNSA-N
• XLogP: 2.53
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.60
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride?

The IUPAC name of 3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride (CID 89051666) is 3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride.

What is the SMILES notation for 3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride?

The canonical SMILES for 3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride is COCCCCN1c2c(cccc2C(=O)O)NC1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.Cl.Cl.

What is the InChIKey of 3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride?

The InChIKey is NXBKLYAKBARJEL-QYEVGABNSA-N. The full InChI is InChI=1S/C28H43N5O6.2ClH/c1-19(2)18-33(21-15-20(16-29-17-21)26(34)31-10-13-39-14-11-31)27(35)25-30-23-8-6-7-22(28(36)37)24(23)32(25)9-4-5-12-38-3;;/h6-8,19-21,25,29-30H,4-5,9-18H2,1-3H3,(H,36,37);2*1H/t20-,21+,25?;;/m1../s1.

What are the key properties of 3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride?

3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride has a molecular weight of 618.60 g/mol, XLogP of 2.53, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxybutyl)-2-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1,2-dihydrobenzimidazole-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 89051666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).