propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate

C21H24ClN3O4 — CID 9166836

IUPACpropan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O4/c1-14(2)29-21(28)15-4-8-17(9-5-15)23-19(26)12-25(3)13-20(27)24-18-10-6-16(22)7-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyFWWDRIGBVYTLLV-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.41
Rot. Bonds8

About propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate

propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate (PubChem CID 9166836) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate
PubChem CID9166836
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Namepropan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O4/c1-14(2)29-21(28)15-4-8-17(9-5-15)23-19(26)12-25(3)13-20(27)24-18-10-6-16(22)7-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyFWWDRIGBVYTLLV-UHFFFAOYSA-N
XLogP3.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

propan-2-yl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 26716884
N-(4-acetylphenyl)-2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9167165
methyl 4-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9041063
2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 9167171
N-(4-chlorophenyl)-2-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]acetamide
CID 8816054
propan-2-yl 4-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7750523
propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9432650
N-(4-chlorophenyl)-2-[methyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]amino]acetamide
CID 9166530
N-(4-chlorophenyl)-2-[methyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]acetamide
CID 9167444
methyl 4-[[2-[2-(4-chlorophenoxy)ethyl-methylamino]acetyl]amino]benzoate
CID 27250238
2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302931
2-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethoxy]acetic acid
CID 60662033

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate (CID 9166836) is propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate?
The InChIKey is FWWDRIGBVYTLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-14(2)29-21(28)15-4-8-17(9-5-15)23-19(26)12-25(3)13-20(27)24-18-10-6-16(22)7-11-18/h4-11,14H,12-13H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate has a molecular weight of 417.89 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 9166836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).