ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate

C22H25N3O6 — CID 38681937

IUPACethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O6/c1-4-10-24(14-20(26)23-19-9-7-6-8-15(19)3)21(27)16-11-17(22(28)31-5-2)13-18(12-16)25(29)30/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,23,26)
InChIKeySESVHKHJNSTGBH-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.57
Rot. Bonds9

About ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate

ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate (PubChem CID 38681937) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate
PubChem CID38681937
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Nameethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate
SMILESCCCN(CC(=O)Nc1ccccc1C)C(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O6/c1-4-10-24(14-20(26)23-19-9-7-6-8-15(19)3)21(27)16-11-17(22(28)31-5-2)13-18(12-16)25(29)30/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,23,26)
InChIKeySESVHKHJNSTGBH-UHFFFAOYSA-N
XLogP3.57
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.57
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

methyl 3-nitro-5-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylcarbamoyl]benzoate
CID 27773093
ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 25313437
ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 38564020
3,5-dichloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide
CID 38684187
2-[[2-(2-chloro-4-nitrophenoxy)acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 2561598
N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1H-indene-5-carboxamide
CID 38685975
(E)-N-[2-(2-methylanilino)-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 31974336
2-amino-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide;hydrochloride
CID 119267479
ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate
CID 18190788
ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 33286260
3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate
CID 87793429
ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 9438488

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate (CID 38681937) is ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate is CCCN(CC(=O)Nc1ccccc1C)C(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate?
The InChIKey is SESVHKHJNSTGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-4-10-24(14-20(26)23-19-9-7-6-8-15(19)3)21(27)16-11-17(22(28)31-5-2)13-18(12-16)25(29)30/h6-9,11-13H,4-5,10,14H2,1-3H3,(H,23,26).
What are the key properties of ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate has a molecular weight of 427.46 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 38681937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).