(E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C22H28N2O3 — CID 127029428

IUPAC(E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCCN(CCCNC(=O)/C=C/c1ccc(O)c(OC)c1)Cc1ccccc1
InChIInChI=1S/C22H28N2O3/c1-3-24(17-19-8-5-4-6-9-19)15-7-14-23-22(26)13-11-18-10-12-20(25)21(16-18)27-2/h4-6,8-13,16,25H,3,7,14-15,17H2,1-2H3,(H,23,26)/b13-11+
InChIKeyHQRSYYQBTLVKRK-ACCUITESSA-N
MW368.48 g/mol
LogP3.44
Rot. Bonds10

About (E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 127029428) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID127029428
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCCN(CCCNC(=O)/C=C/c1ccc(O)c(OC)c1)Cc1ccccc1
InChIInChI=1S/C22H28N2O3/c1-3-24(17-19-8-5-4-6-9-19)15-7-14-23-22(26)13-11-18-10-12-20(25)21(16-18)27-2/h4-6,8-13,16,25H,3,7,14-15,17H2,1-2H3,(H,23,26)/b13-11+
InChIKeyHQRSYYQBTLVKRK-ACCUITESSA-N
XLogP3.44
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(Z)-3-(3-amino-4-methoxyphenyl)-N-[3-(diethylamino)propyl]prop-2-enamide
CID 82152836
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide
CID 100917622
(E)-N-[3-[benzyl(methyl)amino]propyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46532496
benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate
CID 102068199
(Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]prop-2-enamide
CID 134186866
(E)-N-[4-[3-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 100917623
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 5280537
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 158723179
(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
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 127029428) is (E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is CCN(CCCNC(=O)/C=C/c1ccc(O)c(OC)c1)Cc1ccccc1.
What is the InChIKey of (E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is HQRSYYQBTLVKRK-ACCUITESSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-24(17-19-8-5-4-6-9-19)15-7-14-23-22(26)13-11-18-10-12-20(25)21(16-18)27-2/h4-6,8-13,16,25H,3,7,14-15,17H2,1-2H3,(H,23,26)/b13-11+.
What are the key properties of (E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 368.48 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[benzyl(ethyl)amino]propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 127029428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).