methyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate

C21H26N2O3 — CID 109037172

IUPACmethyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)Nc1c(C)cccc1C(C)C
InChIInChI=1S/C21H26N2O3/c1-14(2)16-10-7-8-15(3)20(16)23-19(24)12-13-22-18-11-6-5-9-17(18)21(25)26-4/h5-11,14,22H,12-13H2,1-4H3,(H,23,24)
InChIKeyITHQTSPLMOTYJN-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.35
Rot. Bonds7

About methyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate

methyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 109037172) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate
PubChem CID109037172
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)Nc1c(C)cccc1C(C)C
InChIInChI=1S/C21H26N2O3/c1-14(2)16-10-7-8-15(3)20(16)23-19(24)12-13-22-18-11-6-5-9-17(18)21(25)26-4/h5-11,14,22H,12-13H2,1-4H3,(H,23,24)
InChIKeyITHQTSPLMOTYJN-UHFFFAOYSA-N
XLogP4.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methyl-6-propan-2-ylphenyl)-3-(2-nitroanilino)propanamide
CID 16962812
methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956307
methyl 2-[[1-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982184
3-(2-methyl-6-propan-2-ylanilino)-N-(2-propan-2-yloxyphenyl)propanamide
CID 109037212
3-[(2-methylphenyl)methylamino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 109019326
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
2-(2-ethoxyanilino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 109008141
N-(2-methyl-6-propan-2-ylphenyl)-3-(2-phenylethylamino)propanamide
CID 109024299
ethyl 2-[[2-(2-methyl-6-propan-2-ylanilino)acetyl]amino]benzoate
CID 109008126
2-methoxy-N-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]benzamide
CID 112997388
4-(2-methyl-6-propan-2-ylanilino)-4-oxobutanoic acid
CID 9154947
methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate
CID 109037275

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate (CID 109037172) is methyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1ccccc1NCCC(=O)Nc1c(C)cccc1C(C)C.
What is the InChIKey of methyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is ITHQTSPLMOTYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(2)16-10-7-8-15(3)20(16)23-19(24)12-13-22-18-11-6-5-9-17(18)21(25)26-4/h5-11,14,22H,12-13H2,1-4H3,(H,23,24).
What are the key properties of methyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate?
methyl 2-[[3-(2-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 354.45 g/mol, XLogP of 4.35, 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-methyl-6-propan-2-ylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109037172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).