[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate

C20H22N2O5 — CID 8013484

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5/c1-14(2)21(12-16-7-5-4-6-8-16)19(23)13-27-20(24)17-9-10-18(22(25)26)15(3)11-17/h4-11,14H,12-13H2,1-3H3
InChIKeyPFCDCHWHSLKBNI-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.50
Rot. Bonds7

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 8013484) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID8013484
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5/c1-14(2)21(12-16-7-5-4-6-8-16)19(23)13-27-20(24)17-9-10-18(22(25)26)15(3)11-17/h4-11,14H,12-13H2,1-3H3
InChIKeyPFCDCHWHSLKBNI-UHFFFAOYSA-N
XLogP3.50
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46661428
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511443
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 1421535
(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 8629913
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2645806
N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-propan-2-ylacetamide
CID 7473394
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 2488807

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 8013484) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is PFCDCHWHSLKBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-14(2)21(12-16-7-5-4-6-8-16)19(23)13-27-20(24)17-9-10-18(22(25)26)15(3)11-17/h4-11,14H,12-13H2,1-3H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 370.41 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 8013484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).