N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide

C25H31N3O2 — CID 16986805

IUPACN-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1nc2ccccc2n1CCCCOc1c(C)cccc1C
InChIInChI=1S/C25H31N3O2/c1-4-24(29)26-16-10-15-23-27-21-13-5-6-14-22(21)28(23)17-7-8-18-30-25-19(2)11-9-12-20(25)3/h4-6,9,11-14H,1,7-8,10,15-18H2,2-3H3,(H,26,29)
InChIKeyCTKWDNZMVFEBNY-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.75
Rot. Bonds11

About N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide

N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide (PubChem CID 16986805) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide
PubChem CID16986805
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1nc2ccccc2n1CCCCOc1c(C)cccc1C
InChIInChI=1S/C25H31N3O2/c1-4-24(29)26-16-10-15-23-27-21-13-5-6-14-22(21)28(23)17-7-8-18-30-25-19(2)11-9-12-20(25)3/h4-6,9,11-14H,1,7-8,10,15-18H2,2-3H3,(H,26,29)
InChIKeyCTKWDNZMVFEBNY-UHFFFAOYSA-N
XLogP4.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.75
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

N-[3-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986751
N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]propanamide
CID 16980760
N-[3-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylpropanamide
CID 16980865
N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide
CID 16981715
N-[3-(1-heptylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986709
N-[3-(1-decylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986712
N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986819
N-[3-[1-[3-(2,6-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenylacetamide
CID 16984937
N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992291
N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986719
N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide
CID 16982927
2-(4-chlorophenyl)-N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
CID 16985452

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The IUPAC name of N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide (CID 16986805) is N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide is C=CC(=O)NCCCc1nc2ccccc2n1CCCCOc1c(C)cccc1C.
What is the InChIKey of N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The InChIKey is CTKWDNZMVFEBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-24(29)26-16-10-15-23-27-21-13-5-6-14-22(21)28(23)17-7-8-18-30-25-19(2)11-9-12-20(25)3/h4-6,9,11-14H,1,7-8,10,15-18H2,2-3H3,(H,26,29).
What are the key properties of N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide?
N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide has a molecular weight of 405.54 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]prop-2-enamide is sourced from PubChem (CID 16986805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).