3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide

C25H32ClN3O — CID 16983472

IUPAC3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
SMILESCCCCCCCCn1c(CCCNC(=O)c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C25H32ClN3O/c1-2-3-4-5-6-9-18-29-23-15-8-7-14-22(23)28-24(29)16-11-17-27-25(30)20-12-10-13-21(26)19-20/h7-8,10,12-15,19H,2-6,9,11,16-18H2,1H3,(H,27,30)
InChIKeyHKXADCRFYWJUPM-UHFFFAOYSA-N
MW426.00 g/mol
LogP6.41
Rot. Bonds12

About 3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide

3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide (PubChem CID 16983472) has the molecular formula C25H32ClN3O and a molecular weight of 426.00 g/mol. Its IUPAC name is 3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
PubChem CID16983472
Molecular FormulaC25H32ClN3O
Molecular Weight426.00 g/mol
Exact Mass425.22
IUPAC Name3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
SMILESCCCCCCCCn1c(CCCNC(=O)c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C25H32ClN3O/c1-2-3-4-5-6-9-18-29-23-15-8-7-14-22(23)28-24(29)16-11-17-27-25(30)20-12-10-13-21(26)19-20/h7-8,10,12-15,19H,2-6,9,11,16-18H2,1H3,(H,27,30)
InChIKeyHKXADCRFYWJUPM-UHFFFAOYSA-N
XLogP6.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 56.41
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

3-chloro-N-[2-(1-decylbenzimidazol-2-yl)ethyl]benzamide
CID 16977909
N-[3-(1-heptylbenzimidazol-2-yl)propyl]-3-methylbenzamide
CID 16983150
3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide
CID 16983316
3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide
CID 17008230
4-chloro-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide
CID 16984573
N-[3-(1-undecylbenzimidazol-2-yl)propyl]benzamide
CID 16982202
3-methyl-N-[5-(1-octadecylbenzimidazol-2-yl)pentyl]benzamide
CID 16990259
N-[5-(1-octadecylbenzimidazol-2-yl)pentyl]benzamide
CID 16989287
3-chloro-N-[5-[1-(3-methylbutyl)benzimidazol-2-yl]pentyl]benzamide
CID 16990411
3-chloro-N-[5-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990522
3-chloro-N-[5-[1-(2-methylbutyl)benzimidazol-2-yl]pentyl]benzamide
CID 16990410
4-methyl-N-[3-(1-nonylbenzimidazol-2-yl)propyl]benzamide
CID 16984261

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide?
The IUPAC name of 3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide (CID 16983472) is 3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide is CCCCCCCCn1c(CCCNC(=O)c2cccc(Cl)c2)nc2ccccc21.
What is the InChIKey of 3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide?
The InChIKey is HKXADCRFYWJUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O/c1-2-3-4-5-6-9-18-29-23-15-8-7-14-22(23)28-24(29)16-11-17-27-25(30)20-12-10-13-21(26)19-20/h7-8,10,12-15,19H,2-6,9,11,16-18H2,1H3,(H,27,30).
What are the key properties of 3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide?
3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide has a molecular weight of 426.00 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide is sourced from PubChem (CID 16983472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).