(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide

C21H25NO3 — CID 8713243

IUPAC(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C21H25NO3/c1-16(2)15-25-19-11-9-17(13-20(19)24-3)10-12-21(23)22-14-18-7-5-4-6-8-18/h4-13,16H,14-15H2,1-3H3,(H,22,23)/b12-10+
InChIKeyWFTQQEQCFOWLLR-ZRDIBKRKSA-N
MW339.44 g/mol
LogP4.06
Rot. Bonds8

About (E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide

(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide (PubChem CID 8713243) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
PubChem CID8713243
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C21H25NO3/c1-16(2)15-25-19-11-9-17(13-20(19)24-3)10-12-21(23)22-14-18-7-5-4-6-8-18/h4-13,16H,14-15H2,1-3H3,(H,22,23)/b12-10+
InChIKeyWFTQQEQCFOWLLR-ZRDIBKRKSA-N
XLogP4.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.06
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

(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315161
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 18227255
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 73422617
4-[[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166396144
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]prop-2-enamide
CID 43911045
(E)-N-[2-(dimethylamino)-1-phenylethyl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 24504297
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 43008208
(2S)-N-ethyl-2-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 8751665
(E)-3-(3-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]prop-2-enamide
CID 27838770

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide (CID 8713243) is (E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCc2ccccc2)ccc1OCC(C)C.
What is the InChIKey of (E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?
The InChIKey is WFTQQEQCFOWLLR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H25NO3/c1-16(2)15-25-19-11-9-17(13-20(19)24-3)10-12-21(23)22-14-18-7-5-4-6-8-18/h4-13,16H,14-15H2,1-3H3,(H,22,23)/b12-10+.
What are the key properties of (E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide?
(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide has a molecular weight of 339.44 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 8713243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).