2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride

C16H22ClNO4 — CID 175804614

IUPAC2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride
SMILESCOc1ccc(/C=C/C=C/C(=O)OCCOCCN)cc1.Cl
InChIInChI=1S/C16H21NO4.ClH/c1-19-15-8-6-14(7-9-15)4-2-3-5-16(18)21-13-12-20-11-10-17;/h2-9H,10-13,17H2,1H3;1H/b4-2+,5-3+;
InChIKeyIEHIGNLBUAKYHR-BJMABRHOSA-N
MW327.81 g/mol
LogP2.20
Rot. Bonds9

About 2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride

2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride (PubChem CID 175804614) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride
PubChem CID175804614
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride
SMILESCOc1ccc(/C=C/C=C/C(=O)OCCOCCN)cc1.Cl
InChIInChI=1S/C16H21NO4.ClH/c1-19-15-8-6-14(7-9-15)4-2-3-5-16(18)21-13-12-20-11-10-17;/h2-9H,10-13,17H2,1H3;1H/b4-2+,5-3+;
InChIKeyIEHIGNLBUAKYHR-BJMABRHOSA-N
XLogP2.20
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;pentanonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191,193-heptanonacontayne;hydrochloride
CID 163622249
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 155475796
3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 155475595
2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 163503491
3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 175106666
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate
CID 173461822
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
CID 162851659
undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 100917126
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate
CID 168837457

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride?
The IUPAC name of 2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride (CID 175804614) is 2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride.
What is the SMILES notation for 2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride?
The canonical SMILES for 2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride is COc1ccc(/C=C/C=C/C(=O)OCCOCCN)cc1.Cl.
What is the InChIKey of 2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride?
The InChIKey is IEHIGNLBUAKYHR-BJMABRHOSA-N. The full InChI is InChI=1S/C16H21NO4.ClH/c1-19-15-8-6-14(7-9-15)4-2-3-5-16(18)21-13-12-20-11-10-17;/h2-9H,10-13,17H2,1H3;1H/b4-2+,5-3+;.
What are the key properties of 2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride?
2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride is sourced from PubChem (CID 175804614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).