N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide

C25H31N3O3 — CID 18885701

IUPACN-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide
SMILESC=CCc1ccc(OCCCCn2c(CN(C)C(C)=O)nc3ccccc32)c(OC)c1
InChIInChI=1S/C25H31N3O3/c1-5-10-20-13-14-23(24(17-20)30-4)31-16-9-8-15-28-22-12-7-6-11-21(22)26-25(28)18-27(3)19(2)29/h5-7,11-14,17H,1,8-10,15-16,18H2,2-4H3
InChIKeyQBXHVESYYXTJSN-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.61
Rot. Bonds11

About N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide

N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide (PubChem CID 18885701) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide
PubChem CID18885701
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide
SMILESC=CCc1ccc(OCCCCn2c(CN(C)C(C)=O)nc3ccccc32)c(OC)c1
InChIInChI=1S/C25H31N3O3/c1-5-10-20-13-14-23(24(17-20)30-4)31-16-9-8-15-28-22-12-7-6-11-21(22)26-25(28)18-27(3)19(2)29/h5-7,11-14,17H,1,8-10,15-16,18H2,2-4H3
InChIKeyQBXHVESYYXTJSN-UHFFFAOYSA-N
XLogP4.61
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
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-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
CID 17005961
2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007678
2-methoxy-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974644
2-ethyl-N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide
CID 16981062
N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992298
N-[2-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974167
2-methoxy-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16981333
N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide
CID 16973835
N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide
CID 16966287
4-bromo-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977544
N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide
CID 16989220
(Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970833

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide (CID 18885701) is N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide is C=CCc1ccc(OCCCCn2c(CN(C)C(C)=O)nc3ccccc32)c(OC)c1.
What is the InChIKey of N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide?
The InChIKey is QBXHVESYYXTJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-5-10-20-13-14-23(24(17-20)30-4)31-16-9-8-15-28-22-12-7-6-11-21(22)26-25(28)18-27(3)19(2)29/h5-7,11-14,17H,1,8-10,15-16,18H2,2-4H3.
What are the key properties of N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide?
N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide has a molecular weight of 421.54 g/mol, XLogP of 4.61, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 18885701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).