N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide

C25H24BrN3O4 — CID 17008549

IUPACN-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2nc3ccccc3n2Cc2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C25H24BrN3O4/c1-31-21-12-17(13-22(32-2)24(21)33-3)25(30)27-14-23-28-19-6-4-5-7-20(19)29(23)15-16-8-10-18(26)11-9-16/h4-13H,14-15H2,1-3H3,(H,27,30)
InChIKeyWABHWOWHTKHGQR-UHFFFAOYSA-N
MW510.39 g/mol
LogP4.80
Rot. Bonds8

About N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide

N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 17008549) has the molecular formula C25H24BrN3O4 and a molecular weight of 510.39 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID17008549
Molecular FormulaC25H24BrN3O4
Molecular Weight510.39 g/mol
Exact Mass509.10
IUPAC NameN-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCc2nc3ccccc3n2Cc2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C25H24BrN3O4/c1-31-21-12-17(13-22(32-2)24(21)33-3)25(30)27-14-23-28-19-6-4-5-7-20(19)29(23)15-16-8-10-18(26)11-9-16/h4-13H,14-15H2,1-3H3,(H,27,30)
InChIKeyWABHWOWHTKHGQR-UHFFFAOYSA-N
XLogP4.80
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 17008546
N-[(1-ethylbenzimidazol-2-yl)methyl]-3,4,5-trimethoxybenzamide
CID 17008524
N-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 17008526
3,4,5-trimethoxy-N-[(1-pentylbenzimidazol-2-yl)methyl]benzamide
CID 5078150
N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
CID 16983959
3,4,5-trimethoxy-N-[[1-(2-phenoxyethyl)benzimidazol-2-yl]methyl]benzamide
CID 17008563
N-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 17006669
N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
CID 16991086
N-[[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 17008656
4-bromo-N-[[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009198
N-[(1-benzylbenzimidazol-2-yl)methyl]-4-methoxybenzamide
CID 17008696
N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 17008648

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (CID 17008549) is N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCc2nc3ccccc3n2Cc2ccc(Br)cc2)cc(OC)c1OC.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is WABHWOWHTKHGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4/c1-31-21-12-17(13-22(32-2)24(21)33-3)25(30)27-14-23-28-19-6-4-5-7-20(19)29(23)15-16-8-10-18(26)11-9-16/h4-13H,14-15H2,1-3H3,(H,27,30).
What are the key properties of N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 510.39 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 17008549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).