4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide

C27H37N3O — CID 16984261

IUPAC4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide
SMILESCCCCCCCCCn1c(CCCNC(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C27H37N3O/c1-3-4-5-6-7-8-11-21-30-25-14-10-9-13-24(25)29-26(30)15-12-20-28-27(31)23-18-16-22(2)17-19-23/h9-10,13-14,16-19H,3-8,11-12,15,20-21H2,1-2H3,(H,28,31)
InChIKeyCGXSJHRJQCXZFF-UHFFFAOYSA-N
MW419.61 g/mol
LogP6.46
Rot. Bonds13

About 4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide

4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide (PubChem CID 16984261) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide
PubChem CID16984261
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide
SMILESCCCCCCCCCn1c(CCCNC(=O)c2ccc(C)cc2)nc2ccccc21
InChIInChI=1S/C27H37N3O/c1-3-4-5-6-7-8-11-21-30-25-14-10-9-13-24(25)29-26(30)15-12-20-28-27(31)23-18-16-22(2)17-19-23/h9-10,13-14,16-19H,3-8,11-12,15,20-21H2,1-2H3,(H,28,31)
InChIKeyCGXSJHRJQCXZFF-UHFFFAOYSA-N
XLogP6.46
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]-4-methylbenzamide
CID 16976522
4-methyl-N-[2-(1-pentylbenzimidazol-2-yl)ethyl]benzamide
CID 16976514
N-[3-(1-undecylbenzimidazol-2-yl)propyl]benzamide
CID 16982202
4-chloro-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide
CID 16984573
N-[5-(1-octadecylbenzimidazol-2-yl)pentyl]benzamide
CID 16989287
N-[3-(1-heptylbenzimidazol-2-yl)propyl]-3-methylbenzamide
CID 16983150
4-methyl-N-[3-[1-(3-phenylpropyl)benzimidazol-2-yl]propyl]benzamide
CID 16984294
4-methyl-N-[(1-octylbenzimidazol-2-yl)methyl]benzamide
CID 17007109
4-methyl-N-[(1-undecylbenzimidazol-2-yl)methyl]benzamide
CID 17007112
2,4-dimethyl-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
CID 16982516
N-[3-(1-hexylbenzimidazol-2-yl)propyl]-2,4-dimethylbenzamide
CID 16982514
N-[3-[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
CID 17031580

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide?
The IUPAC name of 4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide (CID 16984261) is 4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide is CCCCCCCCCn1c(CCCNC(=O)c2ccc(C)cc2)nc2ccccc21.
What is the InChIKey of 4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide?
The InChIKey is CGXSJHRJQCXZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O/c1-3-4-5-6-7-8-11-21-30-25-14-10-9-13-24(25)29-26(30)15-12-20-28-27(31)23-18-16-22(2)17-19-23/h9-10,13-14,16-19H,3-8,11-12,15,20-21H2,1-2H3,(H,28,31).
What are the key properties of 4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide?
4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide has a molecular weight of 419.61 g/mol, XLogP of 6.46, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide is sourced from PubChem (CID 16984261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).