N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide

C23H27N3O3 — CID 17005961

IUPACN-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
SMILESC=CCc1ccc(OCCCn2c(CNC(C)=O)nc3ccccc32)c(OC)c1
InChIInChI=1S/C23H27N3O3/c1-4-8-18-11-12-21(22(15-18)28-3)29-14-7-13-26-20-10-6-5-9-19(20)25-23(26)16-24-17(2)27/h4-6,9-12,15H,1,7-8,13-14,16H2,2-3H3,(H,24,27)
InChIKeyPBAVHHXXGUCVBR-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.88
Rot. Bonds10

About N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide

N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide (PubChem CID 17005961) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
PubChem CID17005961
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
SMILESC=CCc1ccc(OCCCn2c(CNC(C)=O)nc3ccccc32)c(OC)c1
InChIInChI=1S/C23H27N3O3/c1-4-8-18-11-12-21(22(15-18)28-3)29-14-7-13-26-20-10-6-5-9-19(20)25-23(26)16-24-17(2)27/h4-6,9-12,15H,1,7-8,13-14,16H2,2-3H3,(H,24,27)
InChIKeyPBAVHHXXGUCVBR-UHFFFAOYSA-N
XLogP3.88
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.88
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

2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007678
(Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970833
2-fluoro-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17007811
4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17009224
N-[2-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974167
N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide
CID 16973835
N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17006832
2-methoxy-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16981333
N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-phenoxyacetamide
CID 16970965
N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide
CID 18885701
4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009199
2-methoxy-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974644

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide?
The IUPAC name of N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide (CID 17005961) is N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide is C=CCc1ccc(OCCCn2c(CNC(C)=O)nc3ccccc32)c(OC)c1.
What is the InChIKey of N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide?
The InChIKey is PBAVHHXXGUCVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-8-18-11-12-21(22(15-18)28-3)29-14-7-13-26-20-10-6-5-9-19(20)25-23(26)16-24-17(2)27/h4-6,9-12,15H,1,7-8,13-14,16H2,2-3H3,(H,24,27).
What are the key properties of N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide?
N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide has a molecular weight of 393.49 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide is sourced from PubChem (CID 17005961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).