1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride

C27H43Cl2N5O3 — CID 169428466

IUPAC1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNCC(C(=O)N3CCCC3)C2)nc2ccccc21.Cl.Cl
InChIInChI=1S/C27H41N5O3.2ClH/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-12-6-7-13-30)27(34)25-29-23-10-4-5-11-24(23)31(25)14-8-9-15-35-3;;/h4-5,10-11,20-22,28H,6-9,12-19H2,1-3H3;2*1H/t21?,22-;;/m0../s1
InChIKeyBJJZDTISQRUBGW-AVSYJSCDSA-N
MW556.58 g/mol
LogP4.01
Rot. Bonds10

About 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride

1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride (PubChem CID 169428466) has the molecular formula C27H43Cl2N5O3 and a molecular weight of 556.58 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride
PubChem CID169428466
Molecular FormulaC27H43Cl2N5O3
Molecular Weight556.58 g/mol
Exact Mass555.27
IUPAC Name1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNCC(C(=O)N3CCCC3)C2)nc2ccccc21.Cl.Cl
InChIInChI=1S/C27H41N5O3.2ClH/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-12-6-7-13-30)27(34)25-29-23-10-4-5-11-24(23)31(25)14-8-9-15-35-3;;/h4-5,10-11,20-22,28H,6-9,12-19H2,1-3H3;2*1H/t21?,22-;;/m0../s1
InChIKeyBJJZDTISQRUBGW-AVSYJSCDSA-N
XLogP4.01
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride?
The IUPAC name of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride (CID 169428466) is 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride.
What is the SMILES notation for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride?
The canonical SMILES for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNCC(C(=O)N3CCCC3)C2)nc2ccccc21.Cl.Cl.
What is the InChIKey of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride?
The InChIKey is BJJZDTISQRUBGW-AVSYJSCDSA-N. The full InChI is InChI=1S/C27H41N5O3.2ClH/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-12-6-7-13-30)27(34)25-29-23-10-4-5-11-24(23)31(25)14-8-9-15-35-3;;/h4-5,10-11,20-22,28H,6-9,12-19H2,1-3H3;2*1H/t21?,22-;;/m0../s1.
What are the key properties of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride?
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride has a molecular weight of 556.58 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 169428466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).