(E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide

C25H33NO3 — CID 86757415

IUPAC(E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(CCCO)c1
InChIInChI=1S/C25H33NO3/c1-5-26(6-2)25(28)17-19(3)22-14-15-24(23(18-22)13-10-16-27)29-20(4)21-11-8-7-9-12-21/h7-9,11-12,14-15,17-18,20,27H,5-6,10,13,16H2,1-4H3/b19-17+
InChIKeyHQUIBKOWPJUNLI-HTXNQAPBSA-N
MW395.54 g/mol
LogP5.02
Rot. Bonds10

About (E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide

(E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide (PubChem CID 86757415) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide
PubChem CID86757415
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name(E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(CCCO)c1
InChIInChI=1S/C25H33NO3/c1-5-26(6-2)25(28)17-19(3)22-14-15-24(23(18-22)13-10-16-27)29-20(4)21-11-8-7-9-12-21/h7-9,11-12,14-15,17-18,20,27H,5-6,10,13,16H2,1-4H3/b19-17+
InChIKeyHQUIBKOWPJUNLI-HTXNQAPBSA-N
XLogP5.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid
CID 54525383
2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid
CID 70248081
ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 10839153
2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 70245124
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid
CID 67579579
2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 10646359
2-[2-(1-phenylethoxy)phenyl]ethanol
CID 107713134
ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 11089222
3-amino-N,N-dimethyl-4-(1-phenylethoxy)benzamide
CID 82993190
methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate
CID 121407788
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848
(E)-N,N-diethyl-4-phenylpent-2-enamide
CID 12032852

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide?
The IUPAC name of (E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide (CID 86757415) is (E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide.
What is the SMILES notation for (E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide?
The canonical SMILES for (E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide is CCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(CCCO)c1.
What is the InChIKey of (E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide?
The InChIKey is HQUIBKOWPJUNLI-HTXNQAPBSA-N. The full InChI is InChI=1S/C25H33NO3/c1-5-26(6-2)25(28)17-19(3)22-14-15-24(23(18-22)13-10-16-27)29-20(4)21-11-8-7-9-12-21/h7-9,11-12,14-15,17-18,20,27H,5-6,10,13,16H2,1-4H3/b19-17+.
What are the key properties of (E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide?
(E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide has a molecular weight of 395.54 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide is sourced from PubChem (CID 86757415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).