N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

C20H20BrN3O — CID 16980397

IUPACN-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCc1nc2ccccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O/c1-14(2)20(25)22-12-11-19-23-17-5-3-4-6-18(17)24(19)13-15-7-9-16(21)10-8-15/h3-10H,1,11-13H2,2H3,(H,22,25)
InChIKeyPPYYRFSCDSPDIZ-UHFFFAOYSA-N
MW398.30 g/mol
LogP4.08
Rot. Bonds6

About N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (PubChem CID 16980397) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
PubChem CID16980397
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC NameN-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCc1nc2ccccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O/c1-14(2)20(25)22-12-11-19-23-17-5-3-4-6-18(17)24(19)13-15-7-9-16(21)10-8-15/h3-10H,1,11-13H2,2H3,(H,22,25)
InChIKeyPPYYRFSCDSPDIZ-UHFFFAOYSA-N
XLogP4.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.08
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-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974153
N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16978942
2-methyl-N-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980386
N-[2-[1-(2-bromoprop-2-enyl)benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980366
N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 16976701
N-[2-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980393
N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]thiophene-2-carboxamide
CID 16975593
2-methyl-N-[2-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980409
N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylbenzamide
CID 16989465
N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylprop-2-enamide
CID 16986858
2-methyl-N-[5-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992370
N-[2-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16980430

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (CID 16980397) is N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCc1nc2ccccc2n1Cc1ccc(Br)cc1.
What is the InChIKey of N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The InChIKey is PPYYRFSCDSPDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O/c1-14(2)20(25)22-12-11-19-23-17-5-3-4-6-18(17)24(19)13-15-7-9-16(21)10-8-15/h3-10H,1,11-13H2,2H3,(H,22,25).
What are the key properties of N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide has a molecular weight of 398.30 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16980397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).