2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide

C33H42N6O2 — CID 53476056

IUPAC2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESCCCCN(CCCC)c1cc(-c2nc3c(C(=O)Nc4cccc(COC5CCNCC5)c4)cccc3[nH]2)ccn1
InChIInChI=1S/C33H42N6O2/c1-3-5-19-39(20-6-4-2)30-22-25(13-18-35-30)32-37-29-12-8-11-28(31(29)38-32)33(40)36-26-10-7-9-24(21-26)23-41-27-14-16-34-17-15-27/h7-13,18,21-22,27,34H,3-6,14-17,19-20,23H2,1-2H3,(H,36,40)(H,37,38)
InChIKeyUOFUKZVBSOCGCW-UHFFFAOYSA-N
MW554.74 g/mol
LogP6.55
Rot. Bonds13

About 2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide

2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 53476056) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID53476056
Molecular FormulaC33H42N6O2
Molecular Weight554.74 g/mol
Exact Mass554.34
IUPAC Name2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESCCCCN(CCCC)c1cc(-c2nc3c(C(=O)Nc4cccc(COC5CCNCC5)c4)cccc3[nH]2)ccn1
InChIInChI=1S/C33H42N6O2/c1-3-5-19-39(20-6-4-2)30-22-25(13-18-35-30)32-37-29-12-8-11-28(31(29)38-32)33(40)36-26-10-7-9-24(21-26)23-41-27-14-16-34-17-15-27/h7-13,18,21-22,27,34H,3-6,14-17,19-20,23H2,1-2H3,(H,36,40)(H,37,38)
InChIKeyUOFUKZVBSOCGCW-UHFFFAOYSA-N
XLogP6.55
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide (CID 53476056) is 2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide is CCCCN(CCCC)c1cc(-c2nc3c(C(=O)Nc4cccc(COC5CCNCC5)c4)cccc3[nH]2)ccn1.
What is the InChIKey of 2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is UOFUKZVBSOCGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O2/c1-3-5-19-39(20-6-4-2)30-22-25(13-18-35-30)32-37-29-12-8-11-28(31(29)38-32)33(40)36-26-10-7-9-24(21-26)23-41-27-14-16-34-17-15-27/h7-13,18,21-22,27,34H,3-6,14-17,19-20,23H2,1-2H3,(H,36,40)(H,37,38).
What are the key properties of 2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide?
2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 554.74 g/mol, XLogP of 6.55, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 53476056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).