[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate

C17H22N2O5 — CID 5204131

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
SMILESCC(C)N(C(=O)COC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C17H22N2O5/c1-12(2)18(13(3)4)16(20)11-24-17(21)10-7-14-5-8-15(9-6-14)19(22)23/h5-10,12-13H,11H2,1-4H3
InChIKeyBELHSZPEYYFVLM-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.80
Rot. Bonds7

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate (PubChem CID 5204131) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
PubChem CID5204131
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
SMILESCC(C)N(C(=O)COC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C17H22N2O5/c1-12(2)18(13(3)4)16(20)11-24-17(21)10-7-14-5-8-15(9-6-14)19(22)23/h5-10,12-13H,11H2,1-4H3
InChIKeyBELHSZPEYYFVLM-UHFFFAOYSA-N
XLogP2.80
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852730
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 9010237
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852552
methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate
CID 5344639
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4644821
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 3583389
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860644
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852571

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate (CID 5204131) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate is CC(C)N(C(=O)COC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is BELHSZPEYYFVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-12(2)18(13(3)4)16(20)11-24-17(21)10-7-14-5-8-15(9-6-14)19(22)23/h5-10,12-13H,11H2,1-4H3.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 334.37 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 5204131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).