N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

C16H18BrN3O — CID 16980366

IUPACN-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
SMILESC=C(Br)Cn1c(CCNC(=O)C(=C)C)nc2ccccc21
InChIInChI=1S/C16H18BrN3O/c1-11(2)16(21)18-9-8-15-19-13-6-4-5-7-14(13)20(15)10-12(3)17/h4-7H,1,3,8-10H2,2H3,(H,18,21)
InChIKeyFQFZGTIYOIGONB-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.18
Rot. Bonds6

About N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (PubChem CID 16980366) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
PubChem CID16980366
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
SMILESC=C(Br)Cn1c(CCNC(=O)C(=C)C)nc2ccccc21
InChIInChI=1S/C16H18BrN3O/c1-11(2)16(21)18-9-8-15-19-13-6-4-5-7-14(13)20(15)10-12(3)17/h4-7H,1,3,8-10H2,2H3,(H,18,21)
InChIKeyFQFZGTIYOIGONB-UHFFFAOYSA-N
XLogP3.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]acetamide
CID 16974140
N-[3-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]propyl]acetamide
CID 16980523
N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980397
2-methyl-N-[2-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980409
2-methyl-N-[3-(1-phenacylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16987013
N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylprop-2-enamide
CID 16986858
2-methyl-N-[2-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980411
N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide
CID 16979232
ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate
CID 16987010
2-methyl-N-[2-[1-(3-phenoxypropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980437
2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980386
N-[2-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980393

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (CID 16980366) is N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is C=C(Br)Cn1c(CCNC(=O)C(=C)C)nc2ccccc21.
What is the InChIKey of N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The InChIKey is FQFZGTIYOIGONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11(2)16(21)18-9-8-15-19-13-6-4-5-7-14(13)20(15)10-12(3)17/h4-7H,1,3,8-10H2,2H3,(H,18,21).
What are the key properties of N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide has a molecular weight of 348.24 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16980366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).