methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate

C29H49N5O2 — CID 59695427

IUPACmethyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate
SMILESCCCCN(CCCC)Cc1ccc2nc(NCCCC(=O)OC)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C29H49N5O2/c1-4-6-17-33(18-7-5-2)24-25-14-15-26-27(23-25)34(22-12-21-32-19-9-8-10-20-32)29(31-26)30-16-11-13-28(35)36-3/h14-15,23H,4-13,16-22,24H2,1-3H3,(H,30,31)
InChIKeyXAOATKBEJCHXSN-UHFFFAOYSA-N
MW499.74 g/mol
LogP5.68
Rot. Bonds17

About methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate

methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate (PubChem CID 59695427) has the molecular formula C29H49N5O2 and a molecular weight of 499.74 g/mol. Its IUPAC name is methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate
PubChem CID59695427
Molecular FormulaC29H49N5O2
Molecular Weight499.74 g/mol
Exact Mass499.39
IUPAC Namemethyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate
SMILESCCCCN(CCCC)Cc1ccc2nc(NCCCC(=O)OC)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C29H49N5O2/c1-4-6-17-33(18-7-5-2)24-25-14-15-26-27(23-25)34(22-12-21-32-19-9-8-10-20-32)29(31-26)30-16-11-13-28(35)36-3/h14-15,23H,4-13,16-22,24H2,1-3H3,(H,30,31)
InChIKeyXAOATKBEJCHXSN-UHFFFAOYSA-N
XLogP5.68
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate?
The IUPAC name of methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate (CID 59695427) is methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate?
The canonical SMILES for methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate is CCCCN(CCCC)Cc1ccc2nc(NCCCC(=O)OC)n(CCCN3CCCCC3)c2c1.
What is the InChIKey of methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate?
The InChIKey is XAOATKBEJCHXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N5O2/c1-4-6-17-33(18-7-5-2)24-25-14-15-26-27(23-25)34(22-12-21-32-19-9-8-10-20-32)29(31-26)30-16-11-13-28(35)36-3/h14-15,23H,4-13,16-22,24H2,1-3H3,(H,30,31).
What are the key properties of methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate?
methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate has a molecular weight of 499.74 g/mol, XLogP of 5.68, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(dibutylamino)methyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]butanoate is sourced from PubChem (CID 59695427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).