N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide

C31H45N3O — CID 101392453

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C31H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(35)32-27-24-22-26(23-25-27)31-33-28-19-17-18-20-29(28)34-31/h17-20,22-25H,2-16,21H2,1H3,(H,32,35)(H,33,34)
InChIKeyBYBUSHDEPJAERO-UHFFFAOYSA-N
MW475.72 g/mol
LogP9.43
Rot. Bonds18

About N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide

N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide (PubChem CID 101392453) has the molecular formula C31H45N3O and a molecular weight of 475.72 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide
PubChem CID101392453
Molecular FormulaC31H45N3O
Molecular Weight475.72 g/mol
Exact Mass475.36
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C31H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(35)32-27-24-22-26(23-25-27)31-33-28-19-17-18-20-29(28)34-31/h17-20,22-25H,2-16,21H2,1H3,(H,32,35)(H,33,34)
InChIKeyBYBUSHDEPJAERO-UHFFFAOYSA-N
XLogP9.43
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate
CID 118717470
N-[4-[6-(methylamino)-1H-benzimidazol-2-yl]phenyl]hexanamide
CID 142813057
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
CID 767937
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
CID 3680939
N-(1H-benzimidazol-2-yl)undecanamide
CID 5093764
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 46339370
(E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 6032890
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-ethoxyphenyl)acetamide
CID 40692441
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 2091179
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18586254
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-methylphenoxy)propanamide
CID 17296614

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide (CID 101392453) is N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide?
The InChIKey is BYBUSHDEPJAERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(35)32-27-24-22-26(23-25-27)31-33-28-19-17-18-20-29(28)34-31/h17-20,22-25H,2-16,21H2,1H3,(H,32,35)(H,33,34).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide?
N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide has a molecular weight of 475.72 g/mol, XLogP of 9.43, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide is sourced from PubChem (CID 101392453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).