2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide

C26H31N3O2 — CID 16997668

IUPAC2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)Cn1c(COc2cc(C)ccc2C(C)C)nc2ccccc21
InChIInChI=1S/C26H31N3O2/c1-6-14-28(15-7-2)26(30)17-29-23-11-9-8-10-22(23)27-25(29)18-31-24-16-20(5)12-13-21(24)19(3)4/h6-13,16,19H,1-2,14-15,17-18H2,3-5H3
InChIKeyHHYRWZZNVLHGAR-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.25
Rot. Bonds10

About 2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide

2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide (PubChem CID 16997668) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
PubChem CID16997668
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)Cn1c(COc2cc(C)ccc2C(C)C)nc2ccccc21
InChIInChI=1S/C26H31N3O2/c1-6-14-28(15-7-2)26(30)17-29-23-11-9-8-10-22(23)27-25(29)18-31-24-16-20(5)12-13-21(24)19(3)4/h6-13,16,19H,1-2,14-15,17-18H2,3-5H3
InChIKeyHHYRWZZNVLHGAR-UHFFFAOYSA-N
XLogP5.25
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 16998040
2-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 16998268
N-benzyl-N-cyclohexyl-2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]acetamide
CID 16997674
2-[2-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 16971361
1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997577
2-[2-[(3-methoxyphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 16998161
2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 16998038
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997646
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(naphthalen-1-ylmethyl)benzimidazole
CID 5088782
N-[[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972272
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 18879369
2-[(2-chlorophenoxy)methyl]-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16997336

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide (CID 16997668) is 2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)Cn1c(COc2cc(C)ccc2C(C)C)nc2ccccc21.
What is the InChIKey of 2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is HHYRWZZNVLHGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-6-14-28(15-7-2)26(30)17-29-23-11-9-8-10-22(23)27-25(29)18-31-24-16-20(5)12-13-21(24)19(3)4/h6-13,16,19H,1-2,14-15,17-18H2,3-5H3.
What are the key properties of 2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide?
2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 417.55 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 16997668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).