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

C19H18BrN3O — CID 16969973

IUPACN-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)c1nc2ccccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C19H18BrN3O/c1-3-18(24)21-13(2)19-22-16-6-4-5-7-17(16)23(19)12-14-8-10-15(20)11-9-14/h3-11,13H,1,12H2,2H3,(H,21,24)
InChIKeyXHGFHYZQBZJBJX-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.21
Rot. Bonds5

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

N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide (PubChem CID 16969973) has the molecular formula C19H18BrN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
PubChem CID16969973
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC NameN-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)c1nc2ccccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C19H18BrN3O/c1-3-18(24)21-13(2)19-22-16-6-4-5-7-17(16)23(19)12-14-8-10-15(20)11-9-14/h3-11,13H,1,12H2,2H3,(H,21,24)
InChIKeyXHGFHYZQBZJBJX-UHFFFAOYSA-N
XLogP4.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.21
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-[1-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969981
N-[1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969940
N-[1-(1-benzylbenzimidazol-2-yl)ethyl]-4-bromobenzamide
CID 17009321
N-[1-[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969979
N-[1-(1-prop-2-ynylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16969944
4-bromo-N-[1-(1-prop-2-enylbenzimidazol-2-yl)ethyl]benzamide
CID 17009306
N-[1-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969986
N-[(1R)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethyl]propanamide
CID 7214248
N-[1-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970083
3-bromo-N-[1-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010286
N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]acetamide
CID 16968118
N-[1-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970012

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide (CID 16969973) is N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide is C=CC(=O)NC(C)c1nc2ccccc2n1Cc1ccc(Br)cc1.
What is the InChIKey of N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
The InChIKey is XHGFHYZQBZJBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O/c1-3-18(24)21-13(2)19-22-16-6-4-5-7-17(16)23(19)12-14-8-10-15(20)11-9-14/h3-11,13H,1,12H2,2H3,(H,21,24).
What are the key properties of N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide?
N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide has a molecular weight of 384.28 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 16969973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).