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

C27H37FN4O — CID 18733047

IUPAC3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide
SMILESCCCN(Cc1nc2cc(CNCCC(C)C)ccc2n1CCC)C(=O)c1cccc(F)c1
InChIInChI=1S/C27H37FN4O/c1-5-14-31(27(33)22-8-7-9-23(28)17-22)19-26-30-24-16-21(18-29-13-12-20(3)4)10-11-25(24)32(26)15-6-2/h7-11,16-17,20,29H,5-6,12-15,18-19H2,1-4H3
InChIKeyATWIZHMNTCWEMF-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.77
Rot. Bonds12

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

3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide (PubChem CID 18733047) has the molecular formula C27H37FN4O and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide
PubChem CID18733047
Molecular FormulaC27H37FN4O
Molecular Weight452.62 g/mol
Exact Mass452.30
IUPAC Name3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide
SMILESCCCN(Cc1nc2cc(CNCCC(C)C)ccc2n1CCC)C(=O)c1cccc(F)c1
InChIInChI=1S/C27H37FN4O/c1-5-14-31(27(33)22-8-7-9-23(28)17-22)19-26-30-24-16-21(18-29-13-12-20(3)4)10-11-25(24)32(26)15-6-2/h7-11,16-17,20,29H,5-6,12-15,18-19H2,1-4H3
InChIKeyATWIZHMNTCWEMF-UHFFFAOYSA-N
XLogP5.77
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-(2-methylpropyl)-N-[[5-[(3-morpholin-4-ylpropylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]benzamide
CID 18733075
N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
CID 18733631
N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
CID 18733597
N-[[5-(ethylaminomethyl)-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 18733663
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
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-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 18733036
2,5-difluoro-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide
CID 18732565
N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-pentylbenzamide
CID 18734004
3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide
CID 18732852
3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide
CID 18734225
3-bromo-N-(2-methylpropyl)-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 18732892

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide?
The IUPAC name of 3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide (CID 18733047) is 3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide?
The canonical SMILES for 3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide is CCCN(Cc1nc2cc(CNCCC(C)C)ccc2n1CCC)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide?
The InChIKey is ATWIZHMNTCWEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O/c1-5-14-31(27(33)22-8-7-9-23(28)17-22)19-26-30-24-16-21(18-29-13-12-20(3)4)10-11-25(24)32(26)15-6-2/h7-11,16-17,20,29H,5-6,12-15,18-19H2,1-4H3.
What are the key properties of 3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide?
3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide has a molecular weight of 452.62 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide is sourced from PubChem (CID 18733047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).