methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate

C21H26N2O3 — CID 109037275

IUPACmethyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C21H26N2O3/c1-21(2,3)16-10-6-8-12-18(16)23-19(24)13-14-22-17-11-7-5-9-15(17)20(25)26-4/h5-12,22H,13-14H2,1-4H3,(H,23,24)
InChIKeyGUWJOUYETCAWJY-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.21
Rot. Bonds6

About methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate

methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 109037275) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate
PubChem CID109037275
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C21H26N2O3/c1-21(2,3)16-10-6-8-12-18(16)23-19(24)13-14-22-17-11-7-5-9-15(17)20(25)26-4/h5-12,22H,13-14H2,1-4H3,(H,23,24)
InChIKeyGUWJOUYETCAWJY-UHFFFAOYSA-N
XLogP4.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate
CID 109037899
methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate
CID 109041303
3-(2-methoxycarbonylanilino)propanoic acid
CID 15046919
3-(2-tert-butylanilino)-N-(2-chlorophenyl)propanamide
CID 109037305
N-(2-tert-butylphenyl)-3-(2,5-dimethoxyanilino)propanamide
CID 109037265
methyl 2-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109039100
3-(4-acetamidoanilino)-N-(2-tert-butylphenyl)propanamide
CID 109037274
N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide
CID 109037267
N-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109037292
methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate
CID 109041347
methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040725

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate (CID 109037275) is methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1ccccc1NCCC(=O)Nc1ccccc1C(C)(C)C.
What is the InChIKey of methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is GUWJOUYETCAWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)16-10-6-8-12-18(16)23-19(24)13-14-22-17-11-7-5-9-15(17)20(25)26-4/h5-12,22H,13-14H2,1-4H3,(H,23,24).
What are the key properties of methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate?
methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 354.45 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109037275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).