[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate

C21H25N3O5 — CID 38299389

IUPAC[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCCN(c1ccc(NC(=O)COC(=O)c2c(C)cccc2[N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C21H25N3O5/c1-5-23(14(2)3)17-11-9-16(10-12-17)22-19(25)13-29-21(26)20-15(4)7-6-8-18(20)24(27)28/h6-12,14H,5,13H2,1-4H3,(H,22,25)
InChIKeyIHEOUMRWTBXEBZ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.93
Rot. Bonds8

About [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate (PubChem CID 38299389) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
PubChem CID38299389
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCCN(c1ccc(NC(=O)COC(=O)c2c(C)cccc2[N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C21H25N3O5/c1-5-23(14(2)3)17-11-9-16(10-12-17)22-19(25)13-29-21(26)20-15(4)7-6-8-18(20)24(27)28/h6-12,14H,5,13H2,1-4H3,(H,22,25)
InChIKeyIHEOUMRWTBXEBZ-UHFFFAOYSA-N
XLogP3.93
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 46789212
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 3683660
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46519873
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3568581
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 16539849
propyl 2-methyl-6-nitrobenzoate
CID 43416519
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 55316710
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 46794220
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-methyl-6-nitrobenzoate
CID 33354743
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46661428
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33347999

Frequently Asked Questions

What is the IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate (CID 38299389) is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate is CCN(c1ccc(NC(=O)COC(=O)c2c(C)cccc2[N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The InChIKey is IHEOUMRWTBXEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-5-23(14(2)3)17-11-9-16(10-12-17)22-19(25)13-29-21(26)20-15(4)7-6-8-18(20)24(27)28/h6-12,14H,5,13H2,1-4H3,(H,22,25).
What are the key properties of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate has a molecular weight of 399.45 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 38299389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).