N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide

C29H40F2N4O — CID 18733670

IUPACN-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide
SMILESCCCCCN(CC)Cc1ccc2c(c1)nc(CN(CCC)C(=O)c1cc(F)ccc1F)n2CCC
InChIInChI=1S/C29H40F2N4O/c1-5-9-10-17-33(8-4)20-22-11-14-27-26(18-22)32-28(35(27)16-7-3)21-34(15-6-2)29(36)24-19-23(30)12-13-25(24)31/h11-14,18-19H,5-10,15-17,20-21H2,1-4H3
InChIKeyWTRFKZHTSVCMML-UHFFFAOYSA-N
MW498.66 g/mol
LogP6.79
Rot. Bonds14

About N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide

N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide (PubChem CID 18733670) has the molecular formula C29H40F2N4O and a molecular weight of 498.66 g/mol. Its IUPAC name is N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide.

Molecular Properties

Compound NameN-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide
PubChem CID18733670
Molecular FormulaC29H40F2N4O
Molecular Weight498.66 g/mol
Exact Mass498.32
IUPAC NameN-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide
SMILESCCCCCN(CC)Cc1ccc2c(c1)nc(CN(CCC)C(=O)c1cc(F)ccc1F)n2CCC
InChIInChI=1S/C29H40F2N4O/c1-5-9-10-17-33(8-4)20-22-11-14-27-26(18-22)32-28(35(27)16-7-3)21-34(15-6-2)29(36)24-19-23(30)12-13-25(24)31/h11-14,18-19H,5-10,15-17,20-21H2,1-4H3
InChIKeyWTRFKZHTSVCMML-UHFFFAOYSA-N
XLogP6.79
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide
CID 18732565
2,5-difluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide
CID 18732577
N-[[5-(ethylaminomethyl)-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 18733663
N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
CID 18733631
2-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-5-methoxy-N-pentylbenzamide
CID 18732618
N-[[5-(azepan-1-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-(2-methylpropyl)benzamide;N-[[5-(azepan-1-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-(2-methylpropyl)benzamide;2,5-difluoro-N-(2-methylpropyl)-N-[[1-propyl-5-(thiomorpholin-4-ylmethyl)benzimidazol-2-yl]methyl]benzamide;3-fluoro-N-propyl-N-[[1-propyl-5-(thiomorpholin-4-ylmethyl)benzimidazol-2-yl]methyl]benzamide
CID 161344349
N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-fluorobenzamide
CID 18734526
N-[(1-butylbenzimidazol-2-yl)methyl]-2-fluoro-N-pentylbenzamide
CID 18733345
2,5-dichloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide
CID 18732526
3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide
CID 18733047
3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide
CID 18732852
N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-pentylbenzamide
CID 18734004

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide?
The IUPAC name of N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide (CID 18733670) is N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide.
What is the SMILES notation for N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide?
The canonical SMILES for N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide is CCCCCN(CC)Cc1ccc2c(c1)nc(CN(CCC)C(=O)c1cc(F)ccc1F)n2CCC.
What is the InChIKey of N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide?
The InChIKey is WTRFKZHTSVCMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N4O/c1-5-9-10-17-33(8-4)20-22-11-14-27-26(18-22)32-28(35(27)16-7-3)21-34(15-6-2)29(36)24-19-23(30)12-13-25(24)31/h11-14,18-19H,5-10,15-17,20-21H2,1-4H3.
What are the key properties of N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide?
N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide has a molecular weight of 498.66 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide is sourced from PubChem (CID 18733670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).