(E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide

C18H27NO4 — CID 88900836

IUPAC(E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide
SMILESCOOCc1ccc(OC)c(/C=C/C(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C18H27NO4/c1-13(2)19(14(3)4)18(20)10-8-16-11-15(12-23-22-6)7-9-17(16)21-5/h7-11,13-14H,12H2,1-6H3/b10-8+
InChIKeyPFMDKYYIYNVQES-CSKARUKUSA-N
MW321.42 g/mol
LogP3.43
Rot. Bonds8

About (E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide

(E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide (PubChem CID 88900836) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide
PubChem CID88900836
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide
SMILESCOOCc1ccc(OC)c(/C=C/C(=O)N(C(C)C)C(C)C)c1
InChIInChI=1S/C18H27NO4/c1-13(2)19(14(3)4)18(20)10-8-16-11-15(12-23-22-6)7-9-17(16)21-5/h7-11,13-14H,12H2,1-6H3/b10-8+
InChIKeyPFMDKYYIYNVQES-CSKARUKUSA-N
XLogP3.43
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 76908889
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 103489617
3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908406
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 2533542
3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76908220
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 54974781
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7958598
(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-methylpropanoate;methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-methylpropanoate;methyl (2S)-3-[4-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate
CID 90684900
(1E,4E)-1,5-bis(5-hydroxy-2-methoxyphenyl)penta-1,4-dien-3-one
CID 51036573
3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76910828
3-(2,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylprop-2-enamide
CID 55918463

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide (CID 88900836) is (E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide is COOCc1ccc(OC)c(/C=C/C(=O)N(C(C)C)C(C)C)c1.
What is the InChIKey of (E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide?
The InChIKey is PFMDKYYIYNVQES-CSKARUKUSA-N. The full InChI is InChI=1S/C18H27NO4/c1-13(2)19(14(3)4)18(20)10-8-16-11-15(12-23-22-6)7-9-17(16)21-5/h7-11,13-14H,12H2,1-6H3/b10-8+.
What are the key properties of (E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide?
(E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide has a molecular weight of 321.42 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide is sourced from PubChem (CID 88900836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).