methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate

C18H19N3O5 — CID 60592651

IUPACmethyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-26-17(22)8-5-11-19-18(23)13-9-10-15(16(12-13)21(24)25)20-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,20H,5,8,11H2,1H3,(H,19,23)
InChIKeyYTLZTFAOIBRCPJ-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.02
Rot. Bonds8

About methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate

methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate (PubChem CID 60592651) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
PubChem CID60592651
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Namemethyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-26-17(22)8-5-11-19-18(23)13-9-10-15(16(12-13)21(24)25)20-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,20H,5,8,11H2,1H3,(H,19,23)
InChIKeyYTLZTFAOIBRCPJ-UHFFFAOYSA-N
XLogP3.02
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.02
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

4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide
CID 55720906
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
4-anilino-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119393332
4-anilino-3-nitrobenzoic acid
CID 3824366
methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate
CID 67804708
4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 36749772
4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447833
methyl 4-benzamidobutanoate
CID 13197711
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 27649998
4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide
CID 18275518

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate?
The IUPAC name of methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate (CID 60592651) is methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate is COC(=O)CCCNC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate?
The InChIKey is YTLZTFAOIBRCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-26-17(22)8-5-11-19-18(23)13-9-10-15(16(12-13)21(24)25)20-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,20H,5,8,11H2,1H3,(H,19,23).
What are the key properties of methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate?
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate has a molecular weight of 357.37 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 60592651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).