[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate

C16H21NO3 — CID 7187398

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)NCC(C)C)cc1
InChIInChI=1S/C16H21NO3/c1-12(2)10-17-15(18)11-20-16(19)9-8-14-6-4-13(3)5-7-14/h4-9,12H,10-11H2,1-3H3,(H,17,18)/b9-8+
InChIKeyDIPAKXVCMMTIRD-CMDGGOBGSA-N
MW275.35 g/mol
LogP2.32
Rot. Bonds6

About [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate

[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7187398) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID7187398
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)NCC(C)C)cc1
InChIInChI=1S/C16H21NO3/c1-12(2)10-17-15(18)11-20-16(19)9-8-14-6-4-13(3)5-7-14/h4-9,12H,10-11H2,1-3H3,(H,17,18)/b9-8+
InChIKeyDIPAKXVCMMTIRD-CMDGGOBGSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187373
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 2613498
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880700
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509041
2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 55304934
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187346
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 71953961
(2-benzamido-2-oxoethyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 42969620
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515883
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515818
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 7187398) is [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)NCC(C)C)cc1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is DIPAKXVCMMTIRD-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(2)10-17-15(18)11-20-16(19)9-8-14-6-4-13(3)5-7-14/h4-9,12H,10-11H2,1-3H3,(H,17,18)/b9-8+.
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 275.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7187398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).