ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate

C22H26N2O3 — CID 30640089

IUPACethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCC(=O)N(c2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H26N2O3/c1-4-27-22(26)15-12-18-10-13-19(14-11-18)23-16-21(25)24(17(2)3)20-8-6-5-7-9-20/h5-15,17,23H,4,16H2,1-3H3/b15-12+
InChIKeyUOOPPONHDMUZCM-NTCAYCPXSA-N
MW366.46 g/mol
LogP4.12
Rot. Bonds8

About ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate (PubChem CID 30640089) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate
PubChem CID30640089
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Nameethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCC(=O)N(c2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H26N2O3/c1-4-27-22(26)15-12-18-10-13-19(14-11-18)23-16-21(25)24(17(2)3)20-8-6-5-7-9-20/h5-15,17,23H,4,16H2,1-3H3/b15-12+
InChIKeyUOOPPONHDMUZCM-NTCAYCPXSA-N
XLogP4.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 139035919
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CID 33168367
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CID 86645813
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CID 74542837
ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
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CID 58866370

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate (CID 30640089) is ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NCC(=O)N(c2ccccc2)C(C)C)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate?
The InChIKey is UOOPPONHDMUZCM-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-27-22(26)15-12-18-10-13-19(14-11-18)23-16-21(25)24(17(2)3)20-8-6-5-7-9-20/h5-15,17,23H,4,16H2,1-3H3/b15-12+.
What are the key properties of ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate has a molecular weight of 366.46 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 30640089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).