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

C21H22BrN3O4 — CID 17008526

IUPACN-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESC=C(Br)Cn1c(CNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C21H22BrN3O4/c1-13(22)12-25-16-8-6-5-7-15(16)24-19(25)11-23-21(26)14-9-17(27-2)20(29-4)18(10-14)28-3/h5-10H,1,11-12H2,2-4H3,(H,23,26)
InChIKeyUXANAHXNNAGVPK-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.90
Rot. Bonds8

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

N-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 17008526) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is N-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID17008526
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC NameN-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESC=C(Br)Cn1c(CNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C21H22BrN3O4/c1-13(22)12-25-16-8-6-5-7-15(16)24-19(25)11-23-21(26)14-9-17(27-2)20(29-4)18(10-14)28-3/h5-10H,1,11-12H2,2-4H3,(H,23,26)
InChIKeyUXANAHXNNAGVPK-UHFFFAOYSA-N
XLogP3.90
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-ethylbenzimidazol-2-yl)methyl]-3,4,5-trimethoxybenzamide
CID 17008524
N-[[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 17008656
3,4,5-trimethoxy-N-[(1-pentylbenzimidazol-2-yl)methyl]benzamide
CID 5078150
N-[[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 17008648
N-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 17008549
3,4,5-trimethoxy-N-[[1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008651
3,4,5-trimethoxy-N-[[1-(2-phenoxyethyl)benzimidazol-2-yl]methyl]benzamide
CID 17008563
N-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 17008546
methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate
CID 17008513
3,4,5-trimethoxy-N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008633
3,4-dimethoxy-N-[(1-phenacylbenzimidazol-2-yl)methyl]benzamide
CID 17008517
3,4,5-trimethoxy-N-[[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008602

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (CID 17008526) is N-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is C=C(Br)Cn1c(CNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21.
What is the InChIKey of N-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is UXANAHXNNAGVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-13(22)12-25-16-8-6-5-7-15(16)24-19(25)11-23-21(26)14-9-17(27-2)20(29-4)18(10-14)28-3/h5-10H,1,11-12H2,2-4H3,(H,23,26).
What are the key properties of N-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?
N-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 460.33 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 17008526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).