1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide

C22H34N4O2 — CID 58355440

IUPAC1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@H]2CCCNC2)nc2ccccc21
InChIInChI=1S/C22H34N4O2/c1-17(2)16-26(18-9-8-12-23-15-18)22(27)21-24-19-10-4-5-11-20(19)25(21)13-6-7-14-28-3/h4-5,10-11,17-18,23H,6-9,12-16H2,1-3H3/t18-/m0/s1
InChIKeyQYDUTVWSUIIEQU-SFHVURJKSA-N
MW386.54 g/mol
LogP3.31
Rot. Bonds9

About 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide

1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide (PubChem CID 58355440) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide
PubChem CID58355440
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@H]2CCCNC2)nc2ccccc21
InChIInChI=1S/C22H34N4O2/c1-17(2)16-26(18-9-8-12-23-15-18)22(27)21-24-19-10-4-5-11-20(19)25(21)13-6-7-14-28-3/h4-5,10-11,17-18,23H,6-9,12-16H2,1-3H3/t18-/m0/s1
InChIKeyQYDUTVWSUIIEQU-SFHVURJKSA-N
XLogP3.31
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-piperidin-3-yl]benzimidazole-2-carboxamide?
The IUPAC name of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide (CID 58355440) is 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide.
What is the SMILES notation for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide?
The canonical SMILES for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)[C@H]2CCCNC2)nc2ccccc21.
What is the InChIKey of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide?
The InChIKey is QYDUTVWSUIIEQU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-17(2)16-26(18-9-8-12-23-15-18)22(27)21-24-19-10-4-5-11-20(19)25(21)13-6-7-14-28-3/h4-5,10-11,17-18,23H,6-9,12-16H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide?
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide has a molecular weight of 386.54 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]benzimidazole-2-carboxamide is sourced from PubChem (CID 58355440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).