N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide

C27H30N4O2 — CID 16965650

IUPACN-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
SMILESCC(C)c1ccc(OCCCCn2c(CNC(=O)c3ccncc3)nc3ccccc32)cc1
InChIInChI=1S/C27H30N4O2/c1-20(2)21-9-11-23(12-10-21)33-18-6-5-17-31-25-8-4-3-7-24(25)30-26(31)19-29-27(32)22-13-15-28-16-14-22/h3-4,7-16,20H,5-6,17-19H2,1-2H3,(H,29,32)
InChIKeyBZDMHZCYIHVUAE-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.34
Rot. Bonds10

About N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide

N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide (PubChem CID 16965650) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
PubChem CID16965650
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
SMILESCC(C)c1ccc(OCCCCn2c(CNC(=O)c3ccncc3)nc3ccccc32)cc1
InChIInChI=1S/C27H30N4O2/c1-20(2)21-9-11-23(12-10-21)33-18-6-5-17-31-25-8-4-3-7-24(25)30-26(31)19-29-27(32)22-13-15-28-16-14-22/h3-4,7-16,20H,5-6,17-19H2,1-2H3,(H,29,32)
InChIKeyBZDMHZCYIHVUAE-UHFFFAOYSA-N
XLogP5.34
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.34
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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Related Compounds

4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008922
N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965643
3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008013
N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16982304
3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008145
N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methoxybenzamide
CID 17008803
4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976791
N-[[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965641
2-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17007822
4-methyl-N-[3-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16984372
N-[(1-octadecylbenzimidazol-2-yl)methyl]pyridine-4-carboxamide
CID 16965544
3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008118

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide (CID 16965650) is N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide is CC(C)c1ccc(OCCCCn2c(CNC(=O)c3ccncc3)nc3ccccc32)cc1.
What is the InChIKey of N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide?
The InChIKey is BZDMHZCYIHVUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-20(2)21-9-11-23(12-10-21)33-18-6-5-17-31-25-8-4-3-7-24(25)30-26(31)19-29-27(32)22-13-15-28-16-14-22/h3-4,7-16,20H,5-6,17-19H2,1-2H3,(H,29,32).
What are the key properties of N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide?
N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 16965650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).