2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide

C29H31N3O3 — CID 16978519

IUPAC2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
SMILESC=CCc1ccccc1OCCCn1c(CCNC(=O)COc2ccccc2)nc2ccccc21
InChIInChI=1S/C29H31N3O3/c1-2-11-23-12-6-9-17-27(23)34-21-10-20-32-26-16-8-7-15-25(26)31-28(32)18-19-30-29(33)22-35-24-13-4-3-5-14-24/h2-9,12-17H,1,10-11,18-22H2,(H,30,33)
InChIKeyGJRICLQPELDMEO-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.97
Rot. Bonds13

About 2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide

2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16978519) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
PubChem CID16978519
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
SMILESC=CCc1ccccc1OCCCn1c(CCNC(=O)COc2ccccc2)nc2ccccc21
InChIInChI=1S/C29H31N3O3/c1-2-11-23-12-6-9-17-27(23)34-21-10-20-32-26-16-8-7-15-25(26)31-28(32)18-19-30-29(33)22-35-24-13-4-3-5-14-24/h2-9,12-17H,1,10-11,18-22H2,(H,30,33)
InChIKeyGJRICLQPELDMEO-UHFFFAOYSA-N
XLogP4.97
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]butanamide
CID 16974489
2-phenoxy-N-[2-[1-(3-phenoxypropyl)benzimidazol-2-yl]ethyl]acetamide
CID 16978511
3-phenyl-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]propanamide
CID 16986104
N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]propanamide
CID 16988055
N-[2-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16980257
2-(4-phenylphenyl)-N-[5-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16994402
2-(2,5-dimethylphenoxy)-N-[3-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
CID 16986647
2-methoxy-N-[[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 17006611
(Z)-N-[3-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987104
N-[3-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
CID 16986327
N-[2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-phenoxyacetamide
CID 16978497
3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977081

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide?
The IUPAC name of 2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide (CID 16978519) is 2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide?
The canonical SMILES for 2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide is C=CCc1ccccc1OCCCn1c(CCNC(=O)COc2ccccc2)nc2ccccc21.
What is the InChIKey of 2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide?
The InChIKey is GJRICLQPELDMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-2-11-23-12-6-9-17-27(23)34-21-10-20-32-26-16-8-7-15-25(26)31-28(32)18-19-30-29(33)22-35-24-13-4-3-5-14-24/h2-9,12-17H,1,10-11,18-22H2,(H,30,33).
What are the key properties of 2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide?
2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 469.59 g/mol, XLogP of 4.97, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[2-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16978519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).