[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate

C22H29N3O3 — CID 3683660

IUPAC[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCCN(c1ccc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1)C(C)C
InChIInChI=1S/C22H29N3O3/c1-6-25(16(2)3)20-13-9-18(10-14-20)23-21(26)15-28-22(27)17-7-11-19(12-8-17)24(4)5/h7-14,16H,6,15H2,1-5H3,(H,23,26)
InChIKeyZNQLBEJYGWAIIW-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.78
Rot. Bonds8

About [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate (PubChem CID 3683660) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
PubChem CID3683660
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
SMILESCCN(c1ccc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1)C(C)C
InChIInChI=1S/C22H29N3O3/c1-6-25(16(2)3)20-13-9-18(10-14-20)23-21(26)15-28-22(27)17-7-11-19(12-8-17)24(4)5/h7-14,16H,6,15H2,1-5H3,(H,23,26)
InChIKeyZNQLBEJYGWAIIW-UHFFFAOYSA-N
XLogP3.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 55316710
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46519873
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535814
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 30118695
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 46793259
[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668528
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 55502829
4-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethoxy]benzamide
CID 51139815
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3568581

Frequently Asked Questions

What is the IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate (CID 3683660) is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate.
What is the SMILES notation for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The canonical SMILES for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate is CCN(c1ccc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)cc1)C(C)C.
What is the InChIKey of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate?
The InChIKey is ZNQLBEJYGWAIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-6-25(16(2)3)20-13-9-18(10-14-20)23-21(26)15-28-22(27)17-7-11-19(12-8-17)24(4)5/h7-14,16H,6,15H2,1-5H3,(H,23,26).
What are the key properties of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate?
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate has a molecular weight of 383.49 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate is sourced from PubChem (CID 3683660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).