N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide

C21H22BrN3O3 — CID 17009932

IUPACN-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
SMILESC=C(Br)Cn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C21H22BrN3O3/c1-13(22)12-25-17-8-6-5-7-16(17)24-20(25)14(2)23-21(26)15-9-10-18(27-3)19(11-15)28-4/h5-11,14H,1,12H2,2-4H3,(H,23,26)
InChIKeyVELURBQZZLAHGN-UHFFFAOYSA-N
MW444.33 g/mol
LogP4.45
Rot. Bonds7

About N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide

N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 17009932) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
PubChem CID17009932
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC NameN-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
SMILESC=C(Br)Cn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21
InChIInChI=1S/C21H22BrN3O3/c1-13(22)12-25-17-8-6-5-7-16(17)24-20(25)14(2)23-21(26)15-9-10-18(27-3)19(11-15)28-4/h5-11,14H,1,12H2,2-4H3,(H,23,26)
InChIKeyVELURBQZZLAHGN-UHFFFAOYSA-N
XLogP4.45
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16972830
4-bromo-N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]benzamide
CID 17009305
3,4-dimethoxy-N-[1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009968
3,4-dimethoxy-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010037
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 17009937
3,4-dimethoxy-N-[1-(1-undecylbenzimidazol-2-yl)ethyl]benzamide
CID 17009941
3,4-dimethoxy-N-[1-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010070
4-bromo-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-3,5-dimethoxybenzamide
CID 60597747
methyl 2-[2-[1-[(4-methoxybenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 17009764
methyl 2-[2-[1-[(3-bromobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 17010396
N-[1-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl]benzamide
CID 4753696
N-[1-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 17009912

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide (CID 17009932) is N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide is C=C(Br)Cn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21.
What is the InChIKey of N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is VELURBQZZLAHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-13(22)12-25-17-8-6-5-7-16(17)24-20(25)14(2)23-21(26)15-9-10-18(27-3)19(11-15)28-4/h5-11,14H,1,12H2,2-4H3,(H,23,26).
What are the key properties of N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide?
N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 444.33 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 17009932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).