propan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate

C22H24ClN3O4 — CID 78839395

IUPACpropan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C22H24ClN3O4/c1-15(2)30-22(28)11-12-24-21(27)13-26-19-6-4-3-5-18(19)25-20(26)14-29-17-9-7-16(23)8-10-17/h3-10,15H,11-14H2,1-2H3,(H,24,27)
InChIKeyXAOMLXBYHBQBML-UHFFFAOYSA-N
MW429.90 g/mol
LogP3.73
Rot. Bonds9

About propan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate

propan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate (PubChem CID 78839395) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate
PubChem CID78839395
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Namepropan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C22H24ClN3O4/c1-15(2)30-22(28)11-12-24-21(27)13-26-19-6-4-3-5-18(19)25-20(26)14-29-17-9-7-16(23)8-10-17/h3-10,15H,11-14H2,1-2H3,(H,24,27)
InChIKeyXAOMLXBYHBQBML-UHFFFAOYSA-N
XLogP3.73
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-(2-hydroxypropyl)acetamide
CID 78857564
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 112759773
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-(furan-3-ylmethyl)acetamide
CID 112843170
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-phenylacetamide
CID 17032157
2-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]-3-methylpentanamide
CID 78773101
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 4234057
N-(2-methoxyethyl)-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 35805150
propan-2-yl 2-[2-[[(4-chlorobenzoyl)amino]methyl]benzimidazol-1-yl]acetate
CID 17009130
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 24583706
propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 16977270
2-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 17032004
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 17032167

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate (CID 78839395) is propan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate is CC(C)OC(=O)CCNC(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of propan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate?
The InChIKey is XAOMLXBYHBQBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-15(2)30-22(28)11-12-24-21(27)13-26-19-6-4-3-5-18(19)25-20(26)14-29-17-9-7-16(23)8-10-17/h3-10,15H,11-14H2,1-2H3,(H,24,27).
What are the key properties of propan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate?
propan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate has a molecular weight of 429.90 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 78839395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).