methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate

C18H26N2O4 — CID 108966429

IUPACmethyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
SMILESCCCCCNC(=O)C(C)(C)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C18H26N2O4/c1-5-6-7-11-19-16(22)18(2,3)17(23)20-14-10-8-9-13(12-14)15(21)24-4/h8-10,12H,5-7,11H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyAVNQTRUWBAHHKO-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.74
Rot. Bonds8

About methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate

methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate (PubChem CID 108966429) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
PubChem CID108966429
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
SMILESCCCCCNC(=O)C(C)(C)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C18H26N2O4/c1-5-6-7-11-19-16(22)18(2,3)17(23)20-14-10-8-9-13(12-14)15(21)24-4/h8-10,12H,5-7,11H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyAVNQTRUWBAHHKO-UHFFFAOYSA-N
XLogP2.74
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 3-[[3-(4-ethoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969510
methyl 3-[[3-(2-ethyl-6-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108968411
N-(4-ethylphenyl)-2,2-dimethyl-N'-pentylpropanediamide
CID 108966385
methyl 3-[3-(pentylamino)propanoylamino]benzoate
CID 109032285
methyl 3-[[1-(butylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108971120
methyl 3-(decanoylamino)benzoate
CID 142485980
N-(4-tert-butylphenyl)-2,2-dimethyl-N'-pentylpropanediamide
CID 108966394
N-(3-acetamidophenyl)-N'-(3-methoxypropyl)-2,2-dimethylpropanediamide
CID 108959754
methyl 3-[[2-(pentylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109263813
methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969318
methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109145173

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate (CID 108966429) is methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate is CCCCCNC(=O)C(C)(C)C(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate?
The InChIKey is AVNQTRUWBAHHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-5-6-7-11-19-16(22)18(2,3)17(23)20-14-10-8-9-13(12-14)15(21)24-4/h8-10,12H,5-7,11H2,1-4H3,(H,19,22)(H,20,23).
What are the key properties of methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate?
methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate has a molecular weight of 334.42 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 108966429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).