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

C29H31N3O2 — CID 18888956

IUPAC(E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
SMILESCc1ccc(OCCn2c(CCCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c(C)c1
InChIInChI=1S/C29H31N3O2/c1-22-14-16-27(23(2)21-22)34-20-19-32-26-12-7-6-11-25(26)31-28(32)13-8-18-30-29(33)17-15-24-9-4-3-5-10-24/h3-7,9-12,14-17,21H,8,13,18-20H2,1-2H3,(H,30,33)/b17-15+
InChIKeyAQFXHJSUPZLKKD-BMRADRMJSA-N
MW453.59 g/mol
LogP5.49
Rot. Bonds10

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

(E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (PubChem CID 18888956) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
PubChem CID18888956
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name(E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
SMILESCc1ccc(OCCn2c(CCCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c(C)c1
InChIInChI=1S/C29H31N3O2/c1-22-14-16-27(23(2)21-22)34-20-19-32-26-12-7-6-11-25(26)31-28(32)13-8-18-30-29(33)17-15-24-9-4-3-5-10-24/h3-7,9-12,14-17,21H,8,13,18-20H2,1-2H3,(H,30,33)/b17-15+
InChIKeyAQFXHJSUPZLKKD-BMRADRMJSA-N
XLogP5.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888953
(E)-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992725
(E)-N-[3-[1-(2-phenoxyethyl)benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
CID 18888967
(E)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992751
(E)-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
CID 16992780
(E)-N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]but-2-enamide
CID 16992075
N-[5-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987862
(E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992726
N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992291
(E)-N-[2-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16978406
N-[5-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide
CID 16988024
(E)-N-[2-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 18889333

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (CID 18888956) is (E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is Cc1ccc(OCCn2c(CCCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c(C)c1.
What is the InChIKey of (E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
The InChIKey is AQFXHJSUPZLKKD-BMRADRMJSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-22-14-16-27(23(2)21-22)34-20-19-32-26-12-7-6-11-25(26)31-28(32)13-8-18-30-29(33)17-15-24-9-4-3-5-10-24/h3-7,9-12,14-17,21H,8,13,18-20H2,1-2H3,(H,30,33)/b17-15+.
What are the key properties of (E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?
(E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide has a molecular weight of 453.59 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18888956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).