(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

C28H29N3O2 — CID 16978406

IUPAC(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
SMILESCc1ccc(OCCn2c(CCNC(=O)/C=C/c3ccccc3)nc3ccccc32)cc1C
InChIInChI=1S/C28H29N3O2/c1-21-12-14-24(20-22(21)2)33-19-18-31-26-11-7-6-10-25(26)30-27(31)16-17-29-28(32)15-13-23-8-4-3-5-9-23/h3-15,20H,16-19H2,1-2H3,(H,29,32)/b15-13+
InChIKeySAAIVLNJJRJUOP-FYWRMAATSA-N
MW439.56 g/mol
LogP5.10
Rot. Bonds9

About (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 16978406) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID16978406
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
SMILESCc1ccc(OCCn2c(CCNC(=O)/C=C/c3ccccc3)nc3ccccc32)cc1C
InChIInChI=1S/C28H29N3O2/c1-21-12-14-24(20-22(21)2)33-19-18-31-26-11-7-6-10-25(26)30-27(31)16-17-29-28(32)15-13-23-8-4-3-5-9-23/h3-15,20H,16-19H2,1-2H3,(H,29,32)/b15-13+
InChIKeySAAIVLNJJRJUOP-FYWRMAATSA-N
XLogP5.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]but-2-enamide
CID 16980141
(E)-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16978402
(E)-N-[2-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18889333
(E)-N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18889339
(E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888967
(Z)-N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970813
N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16975018
(E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888956
N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976607
(E)-N-[2-(1-butylbenzimidazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 18888803
(E)-3-phenyl-N-[2-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 18888947
(E)-N-[2-[1-(3-methylbutyl)benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18888810

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (CID 16978406) is (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is Cc1ccc(OCCn2c(CCNC(=O)/C=C/c3ccccc3)nc3ccccc32)cc1C.
What is the InChIKey of (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is SAAIVLNJJRJUOP-FYWRMAATSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-21-12-14-24(20-22(21)2)33-19-18-31-26-11-7-6-10-25(26)30-27(31)16-17-29-28(32)15-13-23-8-4-3-5-9-23/h3-15,20H,16-19H2,1-2H3,(H,29,32)/b15-13+.
What are the key properties of (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 439.56 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16978406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).