ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate

C16H21NO3 — CID 6087824

IUPACethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C16H21NO3/c1-4-20-16(19)11-17-15(18)10-7-13-5-8-14(9-6-13)12(2)3/h5-10,12H,4,11H2,1-3H3,(H,17,18)/b10-7+
InChIKeyBADHGXCNFSUIMD-JXMROGBWSA-N
MW275.35 g/mol
LogP2.50
Rot. Bonds6

About ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate

ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate (PubChem CID 6087824) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
PubChem CID6087824
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C16H21NO3/c1-4-20-16(19)11-17-15(18)10-7-13-5-8-14(9-6-13)12(2)3/h5-10,12H,4,11H2,1-3H3,(H,17,18)/b10-7+
InChIKeyBADHGXCNFSUIMD-JXMROGBWSA-N
XLogP2.50
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 ≤ 52.50
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

ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
ethyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate
CID 60817403
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
CID 43239068
(E)-3-(4-propan-2-ylphenyl)-N-propylprop-2-enamide
CID 6159715
methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate
CID 102534511
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
N-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2927461
ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
CID 766243
ethyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 766245
ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
CID 2931083
N-octyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4115175

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate (CID 6087824) is ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate is CCOC(=O)CNC(=O)/C=C/c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate?
The InChIKey is BADHGXCNFSUIMD-JXMROGBWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-20-16(19)11-17-15(18)10-7-13-5-8-14(9-6-13)12(2)3/h5-10,12H,4,11H2,1-3H3,(H,17,18)/b10-7+.
What are the key properties of ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate?
ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate has a molecular weight of 275.35 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 6087824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).