[4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate

C24H27N3O5 — CID 10984033

IUPAC[4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)N(CCN)CCNC(=O)/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C24H27N3O5/c1-18(28)32-22-10-4-20(5-11-22)7-13-24(31)27(16-14-25)17-15-26-23(30)12-6-19-2-8-21(29)9-3-19/h2-13,29H,14-17,25H2,1H3,(H,26,30)/b12-6+,13-7+
InChIKeyUZROEHRBHOYPKZ-PWHKKFIBSA-N
MW437.50 g/mol
LogP1.95
Rot. Bonds10

About [4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate

[4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 10984033) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is [4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID10984033
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name[4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)N(CCN)CCNC(=O)/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C24H27N3O5/c1-18(28)32-22-10-4-20(5-11-22)7-13-24(31)27(16-14-25)17-15-26-23(30)12-6-19-2-8-21(29)9-3-19/h2-13,29H,14-17,25H2,1H3,(H,26,30)/b12-6+,13-7+
InChIKeyUZROEHRBHOYPKZ-PWHKKFIBSA-N
XLogP1.95
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propylamino]-3-oxoprop-1-enyl]phenyl] acetate
CID 11768232
(E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide
CID 171647487
(E)-N-[4-[3-aminopropyl-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 176514699
(E)-N-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propyl]-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 16655285
(E)-3-(3-hydroxyphenyl)-N-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide
CID 11147125
N-butyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 56978455
N-(3-aminopropyl)-N-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 162959760
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]phenyl] acetate
CID 166013014
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
3-(4-hydroxyphenyl)-N-[4-[3-[3-(4-hydroxyphenyl)prop-2-enoylamino]propylamino]butyl]prop-2-enamide
CID 73190496
3-(4-methoxyphenyl)-N,N-dipropylprop-2-enamide
CID 3500968

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate (CID 10984033) is [4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/C(=O)N(CCN)CCNC(=O)/C=C/c2ccc(O)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is UZROEHRBHOYPKZ-PWHKKFIBSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-18(28)32-22-10-4-20(5-11-22)7-13-24(31)27(16-14-25)17-15-26-23(30)12-6-19-2-8-21(29)9-3-19/h2-13,29H,14-17,25H2,1H3,(H,26,30)/b12-6+,13-7+.
What are the key properties of [4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate?
[4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 437.50 g/mol, XLogP of 1.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-aminoethyl-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]amino]-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 10984033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).