N-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide

C22H25ClN4O3 — CID 86967889

IUPACN-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide
SMILESCC(=O)NCCCN(C)C(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C22H25ClN4O3/c1-16(28)24-12-5-13-26(2)22(29)14-27-20-7-4-3-6-19(20)25-21(27)15-30-18-10-8-17(23)9-11-18/h3-4,6-11H,5,12-15H2,1-2H3,(H,24,28)
InChIKeyLGXAQUUWJNUVJL-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.25
Rot. Bonds9

About N-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide

N-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide (PubChem CID 86967889) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is N-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide
PubChem CID86967889
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC NameN-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide
SMILESCC(=O)NCCCN(C)C(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C22H25ClN4O3/c1-16(28)24-12-5-13-26(2)22(29)14-27-20-7-4-3-6-19(20)25-21(27)15-30-18-10-8-17(23)9-11-18/h3-4,6-11H,5,12-15H2,1-2H3,(H,24,28)
InChIKeyLGXAQUUWJNUVJL-UHFFFAOYSA-N
XLogP3.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-acetamidopentyl)benzimidazol-1-yl]-N-butyl-N-methylacetamide
CID 16987945
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 112759773
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-ethyl-N-phenylacetamide
CID 16997147
N-[2-(4-chlorophenoxy)ethyl]-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-methylacetamide
CID 78881116
N-benzyl-2-[2-[5-[[2-(4-chlorophenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N-methylacetamide
CID 16993297
N-[5-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987932
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-(2-hydroxypropyl)acetamide
CID 78857564
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-cyclopropyl-N-propan-2-ylacetamide
CID 112816966
2-[2-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]benzimidazol-1-yl]-N,N-diethylacetamide
CID 16986503
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-phenylacetamide
CID 17032157
2-[2-(3-acetamidopropyl)benzimidazol-1-yl]-N-benzyl-N-methylacetamide
CID 16980647
N-[3-[1-[2-[butyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methoxybenzamide
CID 16984220

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide?
The IUPAC name of N-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide (CID 86967889) is N-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide.
What is the SMILES notation for N-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide?
The canonical SMILES for N-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide is CC(=O)NCCCN(C)C(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of N-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide?
The InChIKey is LGXAQUUWJNUVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-16(28)24-12-5-13-26(2)22(29)14-27-20-7-4-3-6-19(20)25-21(27)15-30-18-10-8-17(23)9-11-18/h3-4,6-11H,5,12-15H2,1-2H3,(H,24,28).
What are the key properties of N-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide?
N-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide has a molecular weight of 428.92 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidopropyl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 86967889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).