3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide

C27H27N3O2 — CID 16983669

IUPAC3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide
SMILESCOc1cccc(C(=O)NCCCc2nc3ccccc3n2C/C=C/c2ccccc2)c1
InChIInChI=1S/C27H27N3O2/c1-32-23-14-7-13-22(20-23)27(31)28-18-8-17-26-29-24-15-5-6-16-25(24)30(26)19-9-12-21-10-3-2-4-11-21/h2-7,9-16,20H,8,17-19H2,1H3,(H,28,31)/b12-9+
InChIKeyVRQRYZUNQNXADU-FMIVXFBMSA-N
MW425.53 g/mol
LogP5.12
Rot. Bonds9

About 3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide

3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16983669) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide
PubChem CID16983669
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide
SMILESCOc1cccc(C(=O)NCCCc2nc3ccccc3n2C/C=C/c2ccccc2)c1
InChIInChI=1S/C27H27N3O2/c1-32-23-14-7-13-22(20-23)27(31)28-18-8-17-26-29-24-15-5-6-16-25(24)30(26)19-9-12-21-10-3-2-4-11-21/h2-7,9-16,20H,8,17-19H2,1H3,(H,28,31)/b12-9+
InChIKeyVRQRYZUNQNXADU-FMIVXFBMSA-N
XLogP5.12
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]acetamide
CID 16986259
2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide
CID 16982389
3-methoxy-N-[3-[1-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-yl]propyl]benzamide
CID 16983766
N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]propanamide
CID 16980700
N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide
CID 16983711
3-methoxy-N-[3-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16983734
3-methoxy-N-[3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983688
N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide
CID 16983745
3-bromo-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983370
3-chloro-N-[3-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983532
3-phenyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]propanamide
CID 16986040
3-methoxy-N-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990820

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide?
The IUPAC name of 3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide (CID 16983669) is 3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide?
The canonical SMILES for 3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide is COc1cccc(C(=O)NCCCc2nc3ccccc3n2C/C=C/c2ccccc2)c1.
What is the InChIKey of 3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide?
The InChIKey is VRQRYZUNQNXADU-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-32-23-14-7-13-22(20-23)27(31)28-18-8-17-26-29-24-15-5-6-16-25(24)30(26)19-9-12-21-10-3-2-4-11-21/h2-7,9-16,20H,8,17-19H2,1H3,(H,28,31)/b12-9+.
What are the key properties of 3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide?
3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 425.53 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16983669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).