[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C16H23N3O5 — CID 7257365

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5/c1-10(2)18(11(3)4)15(20)9-24-16(21)12-6-7-13(17-5)14(8-12)19(22)23/h6-8,10-11,17H,9H2,1-5H3
InChIKeyLPMQWYTVSOOWKR-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.44
Rot. Bonds7

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7257365) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7257365
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5/c1-10(2)18(11(3)4)15(20)9-24-16(21)12-6-7-13(17-5)14(8-12)19(22)23/h6-8,10-11,17H,9H2,1-5H3
InChIKeyLPMQWYTVSOOWKR-UHFFFAOYSA-N
XLogP2.44
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650963
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262481
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257405
[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262326
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650017
(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate
CID 7650960
[2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262511
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 7257365) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is LPMQWYTVSOOWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-10(2)18(11(3)4)15(20)9-24-16(21)12-6-7-13(17-5)14(8-12)19(22)23/h6-8,10-11,17H,9H2,1-5H3.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 337.38 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7257365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).