N-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide

C30H44N4O — CID 16963923

IUPACN-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide
SMILESCCCCCCCCCCCCCCCCn1c(CNC(=O)c2cccnc2)nc2ccccc21
InChIInChI=1S/C30H44N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-34-28-21-16-15-20-27(28)33-29(34)25-32-30(35)26-19-18-22-31-24-26/h15-16,18-22,24H,2-14,17,23,25H2,1H3,(H,32,35)
InChIKeySZJRMDLUTXEXRN-UHFFFAOYSA-N
MW476.71 g/mol
LogP7.84
Rot. Bonds18

About N-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide

N-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide (PubChem CID 16963923) has the molecular formula C30H44N4O and a molecular weight of 476.71 g/mol. Its IUPAC name is N-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide
PubChem CID16963923
Molecular FormulaC30H44N4O
Molecular Weight476.71 g/mol
Exact Mass476.35
IUPAC NameN-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide
SMILESCCCCCCCCCCCCCCCCn1c(CNC(=O)c2cccnc2)nc2ccccc21
InChIInChI=1S/C30H44N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-34-28-21-16-15-20-27(28)33-29(34)25-32-30(35)26-19-18-22-31-24-26/h15-16,18-22,24H,2-14,17,23,25H2,1H3,(H,32,35)
InChIKeySZJRMDLUTXEXRN-UHFFFAOYSA-N
XLogP7.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-decylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 16963920
N-[(1-undecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 16963921
N-[(1-butylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 16963912
N-[(1-octadecylbenzimidazol-2-yl)methyl]pyridine-4-carboxamide
CID 16965544
4-methyl-N-[(1-undecylbenzimidazol-2-yl)methyl]benzamide
CID 17007112
4-methyl-N-[(1-octylbenzimidazol-2-yl)methyl]benzamide
CID 17007109
N-[[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]methyl]pyridine-3-carboxamide
CID 16963981
3-methoxy-N-[(1-octylbenzimidazol-2-yl)methyl]benzamide
CID 17007901
3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide
CID 17008230
N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-3-carboxamide
CID 16964027
N-[(1-nonylbenzimidazol-2-yl)methyl]acetamide
CID 17005899
N-[[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]pyridine-3-carboxamide
CID 16963959

Frequently Asked Questions

What is the IUPAC name of N-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide (CID 16963923) is N-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide is CCCCCCCCCCCCCCCCn1c(CNC(=O)c2cccnc2)nc2ccccc21.
What is the InChIKey of N-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide?
The InChIKey is SZJRMDLUTXEXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-34-28-21-16-15-20-27(28)33-29(34)25-32-30(35)26-19-18-22-31-24-26/h15-16,18-22,24H,2-14,17,23,25H2,1H3,(H,32,35).
What are the key properties of N-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide?
N-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide has a molecular weight of 476.71 g/mol, XLogP of 7.84, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 16963923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).