N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide

C24H30N2O4 — CID 110179843

IUPACN-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide
SMILESCOc1ccc(C(O)C(C)NCCC(=O)c2cccc(NC(=O)C=C(C)C)c2)cc1
InChIInChI=1S/C24H30N2O4/c1-16(2)14-23(28)26-20-7-5-6-19(15-20)22(27)12-13-25-17(3)24(29)18-8-10-21(30-4)11-9-18/h5-11,14-15,17,24-25,29H,12-13H2,1-4H3,(H,26,28)
InChIKeyQJENHJZLSZAMLB-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.88
Rot. Bonds10

About N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide

N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide (PubChem CID 110179843) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide
PubChem CID110179843
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC NameN-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide
SMILESCOc1ccc(C(O)C(C)NCCC(=O)c2cccc(NC(=O)C=C(C)C)c2)cc1
InChIInChI=1S/C24H30N2O4/c1-16(2)14-23(28)26-20-7-5-6-19(15-20)22(27)12-13-25-17(3)24(29)18-8-10-21(30-4)11-9-18/h5-11,14-15,17,24-25,29H,12-13H2,1-4H3,(H,26,28)
InChIKeyQJENHJZLSZAMLB-UHFFFAOYSA-N
XLogP3.88
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one
CID 6321246
3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride
CID 5492951
3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 122190796
[1-(4-ethylphenyl)-1-hydroxypropan-2-yl]-[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]azanium chloride
CID 110180111
(E)-N-(3-butanoylphenyl)-3-methoxybut-2-enamide
CID 21445123
1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
CID 110174775
3-methyl-N-[3-(3-piperidin-1-ium-1-ylpropanoyl)phenyl]but-2-enamide chloride
CID 110179731
1-(3-acetylphenyl)-3-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]urea
CID 95289623
[3-[3-(3-methylbut-2-enoylamino)phenyl]-3-oxopropyl]-pyridin-3-ylazanium chloride
CID 110179787
2-(butylamino)-1-(4-methoxyphenyl)propan-1-ol
CID 82313866
N-(3-acetylphenyl)-N'-[1-(4-methoxyphenyl)ethyl]oxamide
CID 108510255
2-[[3-hydroxy-3-(4-methoxyphenyl)propyl]amino]-1-phenylpropan-1-ol
CID 110174261

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide?
The IUPAC name of N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide (CID 110179843) is N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide is COc1ccc(C(O)C(C)NCCC(=O)c2cccc(NC(=O)C=C(C)C)c2)cc1.
What is the InChIKey of N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide?
The InChIKey is QJENHJZLSZAMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-16(2)14-23(28)26-20-7-5-6-19(15-20)22(27)12-13-25-17(3)24(29)18-8-10-21(30-4)11-9-18/h5-11,14-15,17,24-25,29H,12-13H2,1-4H3,(H,26,28).
What are the key properties of N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide?
N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide has a molecular weight of 410.51 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]amino]propanoyl]phenyl]-3-methylbut-2-enamide is sourced from PubChem (CID 110179843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).