[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate

C19H27NO3 — CID 55419711

IUPAC[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OC(C)C(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C19H27NO3/c1-13(2)20(14(3)4)19(22)16(6)23-18(21)12-11-17-9-7-15(5)8-10-17/h7-14,16H,1-6H3/b12-11+
InChIKeyDFFZQIKSOFQVSK-VAWYXSNFSA-N
MW317.43 g/mol
LogP3.59
Rot. Bonds6

About [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate

[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 55419711) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID55419711
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OC(C)C(=O)N(C(C)C)C(C)C)cc1
InChIInChI=1S/C19H27NO3/c1-13(2)20(14(3)4)19(22)16(6)23-18(21)12-11-17-9-7-15(5)8-10-17/h7-14,16H,1-6H3/b12-11+
InChIKeyDFFZQIKSOFQVSK-VAWYXSNFSA-N
XLogP3.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187437
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 18269287
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 46622003
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740476
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4108023
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486392
[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 18274579
benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187389
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187453
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740508
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 55416734
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187477

Frequently Asked Questions

What is the IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 55419711) is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OC(C)C(=O)N(C(C)C)C(C)C)cc1.
What is the InChIKey of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is DFFZQIKSOFQVSK-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13(2)20(14(3)4)19(22)16(6)23-18(21)12-11-17-9-7-15(5)8-10-17/h7-14,16H,1-6H3/b12-11+.
What are the key properties of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 317.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 55419711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).