2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate

C22H26N2O4 — CID 140928477

IUPAC2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N)cc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-3-24(4-2)14-15-27-22(26)19-12-11-18(23)16-20(19)28-21(25)13-10-17-8-6-5-7-9-17/h5-13,16H,3-4,14-15,23H2,1-2H3/b13-10+
InChIKeyCMNMZCPIIGYGPZ-JLHYYAGUSA-N
MW382.46 g/mol
LogP3.39
Rot. Bonds9

About 2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate

2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate (PubChem CID 140928477) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
PubChem CID140928477
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N)cc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-3-24(4-2)14-15-27-22(26)19-12-11-18(23)16-20(19)28-21(25)13-10-17-8-6-5-7-9-17/h5-13,16H,3-4,14-15,23H2,1-2H3/b13-10+
InChIKeyCMNMZCPIIGYGPZ-JLHYYAGUSA-N
XLogP3.39
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[2-(diethylamino)ethoxy]benzoic acid
CID 56992725
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate
CID 67420819
[2-[2-(diethylamino)ethoxycarbonyl]phenyl] 2-hydroxybenzoate;hydrochloride
CID 168984736
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774
(3,5-diaminophenyl) 3-phenylprop-2-enoate
CID 69435702
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 156583208
2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate
CID 138319577
2-(diethylamino)ethyl 4-aminobenzoate;2-hydroxybenzoic acid;urea
CID 70631894
2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate
CID 67960859

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate (CID 140928477) is 2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate is CCN(CC)CCOC(=O)c1ccc(N)cc1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate?
The InChIKey is CMNMZCPIIGYGPZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-24(4-2)14-15-27-22(26)19-12-11-18(23)16-20(19)28-21(25)13-10-17-8-6-5-7-9-17/h5-13,16H,3-4,14-15,23H2,1-2H3/b13-10+.
What are the key properties of 2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate?
2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate has a molecular weight of 382.46 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-amino-2-[(E)-3-phenylprop-2-enoyl]oxybenzoate is sourced from PubChem (CID 140928477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).