N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide

C19H18BrN3O — CID 16980234

IUPACN-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1nc2ccccc2n1Cc1cccc(Br)c1
InChIInChI=1S/C19H18BrN3O/c1-2-19(24)21-11-10-18-22-16-8-3-4-9-17(16)23(18)13-14-6-5-7-15(20)12-14/h2-9,12H,1,10-11,13H2,(H,21,24)
InChIKeyCCVANXGODFZJGN-UHFFFAOYSA-N
MW384.28 g/mol
LogP3.69
Rot. Bonds6

About N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide

N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide (PubChem CID 16980234) has the molecular formula C19H18BrN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
PubChem CID16980234
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC NameN-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1nc2ccccc2n1Cc1cccc(Br)c1
InChIInChI=1S/C19H18BrN3O/c1-2-19(24)21-11-10-18-22-16-8-3-4-9-17(16)23(18)13-14-6-5-7-15(20)12-14/h2-9,12H,1,10-11,13H2,(H,21,24)
InChIKeyCCVANXGODFZJGN-UHFFFAOYSA-N
XLogP3.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 53.69
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-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]propanamide
CID 16974270
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980199
N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide
CID 16978794
1-[(3-bromophenyl)methyl]-2-propylbenzimidazole
CID 115569313
N-[[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide
CID 16970620
N-[2-(1-butylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980207
N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986719
N-[2-(1-dodecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980217
N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980216
(E)-N-[2-(1-benzylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888843
N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16978942
N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-chlorobenzamide
CID 16991408

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide (CID 16980234) is N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide is C=CC(=O)NCCc1nc2ccccc2n1Cc1cccc(Br)c1.
What is the InChIKey of N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The InChIKey is CCVANXGODFZJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O/c1-2-19(24)21-11-10-18-22-16-8-3-4-9-17(16)23(18)13-14-6-5-7-15(20)12-14/h2-9,12H,1,10-11,13H2,(H,21,24).
What are the key properties of N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide has a molecular weight of 384.28 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 16980234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).