methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate

C24H30N4O4 — CID 55698408

IUPACmethyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)N(C)CC(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C24H30N4O4/c1-16-8-7-9-17(2)22(16)26-21(29)15-27(3)24(31)25-19-14-18(23(30)32-4)10-11-20(19)28-12-5-6-13-28/h7-11,14H,5-6,12-13,15H2,1-4H3,(H,25,31)(H,26,29)
InChIKeyNJTUMYJYAPXGMK-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.79
Rot. Bonds6

About methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate

methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate (PubChem CID 55698408) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate
PubChem CID55698408
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Namemethyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)N(C)CC(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C24H30N4O4/c1-16-8-7-9-17(2)22(16)26-21(29)15-27(3)24(31)25-19-14-18(23(30)32-4)10-11-20(19)28-12-5-6-13-28/h7-11,14H,5-6,12-13,15H2,1-4H3,(H,25,31)(H,26,29)
InChIKeyNJTUMYJYAPXGMK-UHFFFAOYSA-N
XLogP3.79
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate with MolForge

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Related Compounds

methyl 3-[(6-methylpyridine-2-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 47021822
methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51337619
methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 25337602
N-(2,6-dimethylphenyl)-2-[(4-fluoro-2-methoxyphenyl)carbamoyl-methylamino]acetamide
CID 86988555
methyl 3-[[4-(methoxymethyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 51337606
N-(2,6-dimethylphenyl)-2-[(2-iodophenyl)carbamoyl-methylamino]acetamide
CID 55697019
methyl 2-[[4-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]benzoyl]amino]acetate
CID 55698862
N-(2,6-dimethylphenyl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]acetamide
CID 17498094
methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 51115320
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
methyl 3-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 112830752
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3,4-dimethoxy-N-methylbenzamide
CID 9437901

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate (CID 55698408) is methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)N(C)CC(=O)Nc2c(C)cccc2C)c1.
What is the InChIKey of methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The InChIKey is NJTUMYJYAPXGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-16-8-7-9-17(2)22(16)26-21(29)15-27(3)24(31)25-19-14-18(23(30)32-4)10-11-20(19)28-12-5-6-13-28/h7-11,14H,5-6,12-13,15H2,1-4H3,(H,25,31)(H,26,29).
What are the key properties of methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate?
methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate has a molecular weight of 438.53 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]amino]-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 55698408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).