N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

C20H19Cl2N3O — CID 16970127

IUPACN-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(C)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H19Cl2N3O/c1-12(2)20(26)23-13(3)19-24-17-9-4-5-10-18(17)25(19)11-14-15(21)7-6-8-16(14)22/h4-10,13H,1,11H2,2-3H3,(H,23,26)
InChIKeyPTSKGBHXURIUGA-UHFFFAOYSA-N
MW388.30 g/mol
LogP5.14
Rot. Bonds5

About N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (PubChem CID 16970127) has the molecular formula C20H19Cl2N3O and a molecular weight of 388.30 g/mol. Its IUPAC name is N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
PubChem CID16970127
Molecular FormulaC20H19Cl2N3O
Molecular Weight388.30 g/mol
Exact Mass387.09
IUPAC NameN-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(C)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H19Cl2N3O/c1-12(2)20(26)23-13(3)19-24-17-9-4-5-10-18(17)25(19)11-14-15(21)7-6-8-16(14)22/h4-10,13H,1,11H2,2-3H3,(H,23,26)
InChIKeyPTSKGBHXURIUGA-UHFFFAOYSA-N
XLogP5.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.30
LogP ≤ 55.14
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-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 40910160
N-[[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]-2-methylprop-2-enamide
CID 16972380
2-methyl-N-[1-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970142
4-chloro-N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009483
N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 16967031
N-[(1R)-1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methoxyacetamide
CID 34958984
(E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide
CID 40785211
N-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970234
N-[1-[1-[2-(dipropylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970232
2-methyl-N-[1-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970174
N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970208
N-[1-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-methylbenzamide
CID 16967032

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The IUPAC name of N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (CID 16970127) is N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NC(C)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl.
What is the InChIKey of N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The InChIKey is PTSKGBHXURIUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O/c1-12(2)20(26)23-13(3)19-24-17-9-4-5-10-18(17)25(19)11-14-15(21)7-6-8-16(14)22/h4-10,13H,1,11H2,2-3H3,(H,23,26).
What are the key properties of N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide has a molecular weight of 388.30 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16970127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).