[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate

C21H25N3O5 — CID 7990116

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C21H25N3O5/c1-12(2)15-6-5-7-16(13(3)4)20(15)23-19(25)11-29-21(26)17-10-14(24(27)28)8-9-18(17)22/h5-10,12-13H,11,22H2,1-4H3,(H,23,25)
InChIKeyQXZNRLVBLLVHGJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.22
Rot. Bonds7

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 7990116) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID7990116
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C21H25N3O5/c1-12(2)15-6-5-7-16(13(3)4)20(15)23-19(25)11-29-21(26)17-10-14(24(27)28)8-9-18(17)22/h5-10,12-13H,11,22H2,1-4H3,(H,23,25)
InChIKeyQXZNRLVBLLVHGJ-UHFFFAOYSA-N
XLogP4.22
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990272
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-amino-5-nitrobenzoate
CID 7990348
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990130
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472486
N-[2,6-di(propan-2-yl)phenyl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406605
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 40631105
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852552
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339021
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339014
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-aminopyridine-3-carboxylate
CID 17439018
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990092

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 7990116) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is QXZNRLVBLLVHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-12(2)15-6-5-7-16(13(3)4)20(15)23-19(25)11-29-21(26)17-10-14(24(27)28)8-9-18(17)22/h5-10,12-13H,11,22H2,1-4H3,(H,23,25).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 399.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 7990116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).