butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate

C19H21N3O5 — CID 9084232

IUPACbutyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21N3O5/c1-2-3-12-27-19(24)14-4-6-15(7-5-14)20-13-18(23)21-16-8-10-17(11-9-16)22(25)26/h4-11,20H,2-3,12-13H2,1H3,(H,21,23)
InChIKeyGXAZMEXPTLDHHJ-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.60
Rot. Bonds9

About butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate

butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate (PubChem CID 9084232) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
PubChem CID9084232
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namebutyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H21N3O5/c1-2-3-12-27-19(24)14-4-6-15(7-5-14)20-13-18(23)21-16-8-10-17(11-9-16)22(25)26/h4-11,20H,2-3,12-13H2,1H3,(H,21,23)
InChIKeyGXAZMEXPTLDHHJ-UHFFFAOYSA-N
XLogP3.60
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 4501659
N-(4-butylphenyl)-2-(4-nitroanilino)acetamide
CID 9082113
ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate
CID 142721835
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
CID 54820609
propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
CID 54835426
butyl N-(4-nitrophenyl)carbamate
CID 522878
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
2-butoxyethyl 4-nitrobenzoate
CID 3018330
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate
CID 54816861

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate (CID 9084232) is butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate is CCCCOC(=O)c1ccc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is GXAZMEXPTLDHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-2-3-12-27-19(24)14-4-6-15(7-5-14)20-13-18(23)21-16-8-10-17(11-9-16)22(25)26/h4-11,20H,2-3,12-13H2,1H3,(H,21,23).
What are the key properties of butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate?
butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 371.39 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 9084232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).