methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate

C24H29N3O4 — CID 84568156

IUPACmethyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCN(CC(=O)Nc2cc(C)ccc2C)C2CC2)c1
InChIInChI=1S/C24H29N3O4/c1-16-7-8-17(2)21(13-16)26-23(29)15-27(20-9-10-20)12-11-22(28)25-19-6-4-5-18(14-19)24(30)31-3/h4-8,13-14,20H,9-12,15H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyQLZCUAUWFVLUKU-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.52
Rot. Bonds9

About methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate

methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate (PubChem CID 84568156) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
PubChem CID84568156
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namemethyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCN(CC(=O)Nc2cc(C)ccc2C)C2CC2)c1
InChIInChI=1S/C24H29N3O4/c1-16-7-8-17(2)21(13-16)26-23(29)15-27(20-9-10-20)12-11-22(28)25-19-6-4-5-18(14-19)24(30)31-3/h4-8,13-14,20H,9-12,15H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyQLZCUAUWFVLUKU-UHFFFAOYSA-N
XLogP3.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate with MolForge

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Related Compounds

propyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
CID 84568155
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-methoxyphenyl)propanamide
CID 84567756
methyl 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
CID 84567361
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide
CID 84568147
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2,5-dimethylphenyl)propanamide
CID 84567734
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 84568204
5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid
CID 84567726
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2,3-dimethylphenyl)propanamide
CID 84567732
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2-ethoxyphenyl)propanamide
CID 84567767
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(3-methylphenyl)propanamide
CID 84567301
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2-propan-2-ylphenyl)propanamide
CID 84567801
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 84566567

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate (CID 84568156) is methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCN(CC(=O)Nc2cc(C)ccc2C)C2CC2)c1.
What is the InChIKey of methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate?
The InChIKey is QLZCUAUWFVLUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-16-7-8-17(2)21(13-16)26-23(29)15-27(20-9-10-20)12-11-22(28)25-19-6-4-5-18(14-19)24(30)31-3/h4-8,13-14,20H,9-12,15H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate?
methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate has a molecular weight of 423.51 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate is sourced from PubChem (CID 84568156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).