methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

C24H36N2O4 — CID 4685424

IUPACmethyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCCCCCCCCCCNC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C24H36N2O4/c1-3-4-5-6-7-8-9-10-11-12-17-25-21-18-22(27)26(23(21)28)20-15-13-19(14-16-20)24(29)30-2/h13-16,21,25H,3-12,17-18H2,1-2H3
InChIKeyCIOQABYDKXJHFB-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.62
Rot. Bonds14

About methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 4685424) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID4685424
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Namemethyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCCCCCCCCCCNC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C24H36N2O4/c1-3-4-5-6-7-8-9-10-11-12-17-25-21-18-22(27)26(23(21)28)20-15-13-19(14-16-20)24(29)30-2/h13-16,21,25H,3-12,17-18H2,1-2H3
InChIKeyCIOQABYDKXJHFB-UHFFFAOYSA-N
XLogP4.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(dodecylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98158192
(3R)-1-(4-bromophenyl)-3-(dodecylamino)pyrrolidine-2,5-dione
CID 98066333
methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 96838018
methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 699190
methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109153
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003
methyl 4-[3-[(3,4-dimethoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2936356
3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 4302030
ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27891590
3-(3-hydroxypropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 3720152
ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98244664
(3S)-1-(4-methoxyphenyl)-3-(3-methoxypropylamino)pyrrolidine-2,5-dione
CID 7471057

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 4685424) is methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is CCCCCCCCCCCCNC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is CIOQABYDKXJHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-3-4-5-6-7-8-9-10-11-12-17-25-21-18-22(27)26(23(21)28)20-15-13-19(14-16-20)24(29)30-2/h13-16,21,25H,3-12,17-18H2,1-2H3.
What are the key properties of methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 416.56 g/mol, XLogP of 4.62, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 4685424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).