N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide

C27H37FN4O — CID 18733631

IUPACN-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
SMILESCCCCN(C)Cc1ccc2c(c1)nc(CN(CCC)C(=O)c1cccc(F)c1)n2CCC
InChIInChI=1S/C27H37FN4O/c1-5-8-16-30(4)19-21-12-13-25-24(17-21)29-26(32(25)15-7-3)20-31(14-6-2)27(33)22-10-9-11-23(28)18-22/h9-13,17-18H,5-8,14-16,19-20H2,1-4H3
InChIKeyLLOZRLVUFGMJGW-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.87
Rot. Bonds12

About N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide

N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide (PubChem CID 18733631) has the molecular formula C27H37FN4O and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide.

Molecular Properties

Compound NameN-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
PubChem CID18733631
Molecular FormulaC27H37FN4O
Molecular Weight452.62 g/mol
Exact Mass452.30
IUPAC NameN-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
SMILESCCCCN(C)Cc1ccc2c(c1)nc(CN(CCC)C(=O)c1cccc(F)c1)n2CCC
InChIInChI=1S/C27H37FN4O/c1-5-8-16-30(4)19-21-12-13-25-24(17-21)29-26(32(25)15-7-3)20-31(14-6-2)27(33)22-10-9-11-23(28)18-22/h9-13,17-18H,5-8,14-16,19-20H2,1-4H3
InChIKeyLLOZRLVUFGMJGW-UHFFFAOYSA-N
XLogP5.87
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
CID 18733597
3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide
CID 18733047
N-[[5-[[ethyl(pentyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide
CID 18733670
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
3-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)benzamide;3-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide;4-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide;3-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide;4-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide;4-fluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide
CID 159808543
2,5-difluoro-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide
CID 18732565
3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide
CID 18734225
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
3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide
CID 18733075
N-butyl-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 18734542
N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]benzamide
CID 18734535

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide?
The IUPAC name of N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide (CID 18733631) is N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide.
What is the SMILES notation for N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide?
The canonical SMILES for N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide is CCCCN(C)Cc1ccc2c(c1)nc(CN(CCC)C(=O)c1cccc(F)c1)n2CCC.
What is the InChIKey of N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide?
The InChIKey is LLOZRLVUFGMJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O/c1-5-8-16-30(4)19-21-12-13-25-24(17-21)29-26(32(25)15-7-3)20-31(14-6-2)27(33)22-10-9-11-23(28)18-22/h9-13,17-18H,5-8,14-16,19-20H2,1-4H3.
What are the key properties of N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide?
N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide has a molecular weight of 452.62 g/mol, XLogP of 5.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide is sourced from PubChem (CID 18733631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).