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

C26H33N3O4 — CID 84568155

IUPACpropyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CCN(CC(=O)Nc2cc(C)ccc2C)C2CC2)c1
InChIInChI=1S/C26H33N3O4/c1-4-14-33-26(32)20-6-5-7-21(16-20)27-24(30)12-13-29(22-10-11-22)17-25(31)28-23-15-18(2)8-9-19(23)3/h5-9,15-16,22H,4,10-14,17H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyMHZHPDIKPDFVMZ-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.30
Rot. Bonds11

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

propyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate (PubChem CID 84568155) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is propyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate.

Molecular Properties

Compound Namepropyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
PubChem CID84568155
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Namepropyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CCN(CC(=O)Nc2cc(C)ccc2C)C2CC2)c1
InChIInChI=1S/C26H33N3O4/c1-4-14-33-26(32)20-6-5-7-21(16-20)27-24(30)12-13-29(22-10-11-22)17-25(31)28-23-15-18(2)8-9-19(23)3/h5-9,15-16,22H,4,10-14,17H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyMHZHPDIKPDFVMZ-UHFFFAOYSA-N
XLogP4.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate
CID 84568156
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide
CID 84568147
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(3-methoxyphenyl)propanamide
CID 84567756
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
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-(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-(8-ethyl-9H-carbazol-2-yl)propanamide
CID 84567768
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2-propan-2-ylphenyl)propanamide
CID 84567801

Frequently Asked Questions

What is the IUPAC name of propyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate?
The IUPAC name of propyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate (CID 84568155) is propyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate.
What is the SMILES notation for propyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate?
The canonical SMILES for propyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate is CCCOC(=O)c1cccc(NC(=O)CCN(CC(=O)Nc2cc(C)ccc2C)C2CC2)c1.
What is the InChIKey of propyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate?
The InChIKey is MHZHPDIKPDFVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-4-14-33-26(32)20-6-5-7-21(16-20)27-24(30)12-13-29(22-10-11-22)17-25(31)28-23-15-18(2)8-9-19(23)3/h5-9,15-16,22H,4,10-14,17H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of propyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate?
propyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate has a molecular weight of 451.57 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzoate is sourced from PubChem (CID 84568155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).