[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate

C15H19N3O5 — CID 35965277

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C15H19N3O5/c1-4-17(8-10(2)3)14(19)9-23-15(20)12-7-11(18(21)22)5-6-13(12)16/h5-7H,2,4,8-9,16H2,1,3H3
InChIKeyDSZPICVYKBVPEH-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.76
Rot. Bonds7

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 35965277) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID35965277
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C15H19N3O5/c1-4-17(8-10(2)3)14(19)9-23-15(20)12-7-11(18(21)22)5-6-13(12)16/h5-7H,2,4,8-9,16H2,1,3H3
InChIKeyDSZPICVYKBVPEH-UHFFFAOYSA-N
XLogP1.76
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55311618
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18276180
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990123
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357340
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 55315118
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 18077413
N-ethyl-N-(2-methylprop-2-enyl)-2-(4-nitrophenyl)acetamide
CID 134013284
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 9202842
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 166435373
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-ethoxybenzoate
CID 55315041
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] benzoate
CID 55319893
pentan-3-yl 2-amino-5-nitrobenzoate
CID 91727772

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 35965277) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate is C=C(C)CN(CC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is DSZPICVYKBVPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-4-17(8-10(2)3)14(19)9-23-15(20)12-7-11(18(21)22)5-6-13(12)16/h5-7H,2,4,8-9,16H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 321.33 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 35965277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).