methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate

C23H28N2O4 — CID 108956307

IUPACmethyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C23H28N2O4/c1-14(2)16-10-8-11-17(15(3)4)22(16)25-21(27)13-20(26)24-19-12-7-6-9-18(19)23(28)29-5/h6-12,14-15H,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyFVVBCUIPZTZDSK-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.69
Rot. Bonds7

About methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate

methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108956307) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate
PubChem CID108956307
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namemethyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C23H28N2O4/c1-14(2)16-10-8-11-17(15(3)4)22(16)25-21(27)13-20(26)24-19-12-7-6-9-18(19)23(28)29-5/h6-12,14-15H,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyFVVBCUIPZTZDSK-UHFFFAOYSA-N
XLogP4.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956315
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794
methyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate
CID 109037172
methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate
CID 108941876
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
ethyl 2-[[2-(2-methyl-6-propan-2-ylanilino)acetyl]amino]benzoate
CID 109008126
methyl 2-[[2-[[(1R)-1-naphthalen-1-ylethyl]amino]acetyl]amino]benzoate
CID 9397461
methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982184
N'-[2,6-di(propan-2-yl)phenyl]-N-(2-methoxy-5-methylphenyl)propanediamide
CID 108955809
N'-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]propanediamide
CID 108951516
methyl 2-[3-(ethylamino)butanoylamino]benzoate
CID 62838261
ethyl 2-[[2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 42069343

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate (CID 108956307) is methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is FVVBCUIPZTZDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-14(2)16-10-8-11-17(15(3)4)22(16)25-21(27)13-20(26)24-19-12-7-6-9-18(19)23(28)29-5/h6-12,14-15H,13H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate?
methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 396.49 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108956307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).