(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide

C23H34N2O4 — CID 86948716

IUPAC(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@H](C(=O)N2CCCC2)C(C)C)ccc1OCC(C)C
InChIInChI=1S/C23H34N2O4/c1-16(2)15-29-19-10-8-18(14-20(19)28-5)9-11-21(26)24-22(17(3)4)23(27)25-12-6-7-13-25/h8-11,14,16-17,22H,6-7,12-13,15H2,1-5H3,(H,24,26)/b11-9+/t22-/m0/s1
InChIKeyKGPIUEVOMLSORJ-CRWWQRIJSA-N
MW402.54 g/mol
LogP3.51
Rot. Bonds9

About (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide

(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide (PubChem CID 86948716) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide
PubChem CID86948716
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N[C@H](C(=O)N2CCCC2)C(C)C)ccc1OCC(C)C
InChIInChI=1S/C23H34N2O4/c1-16(2)15-29-19-10-8-18(14-20(19)28-5)9-11-21(26)24-22(17(3)4)23(27)25-12-6-7-13-25/h8-11,14,16-17,22H,6-7,12-13,15H2,1-5H3,(H,24,26)/b11-9+/t22-/m0/s1
InChIKeyKGPIUEVOMLSORJ-CRWWQRIJSA-N
XLogP3.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 73422617
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315161
(2S)-N-ethyl-2-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 8751665
(E)-N-(2,4-dimethoxyphenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 18272734
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614091
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 8713243
N-butan-2-yl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 2789629
(E)-N-[2-(dimethylamino)-1-phenylethyl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 24504297
methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 18277917
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide (CID 86948716) is (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide is COc1cc(/C=C/C(=O)N[C@H](C(=O)N2CCCC2)C(C)C)ccc1OCC(C)C.
What is the InChIKey of (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide?
The InChIKey is KGPIUEVOMLSORJ-CRWWQRIJSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-16(2)15-29-19-10-8-18(14-20(19)28-5)9-11-21(26)24-22(17(3)4)23(27)25-12-6-7-13-25/h8-11,14,16-17,22H,6-7,12-13,15H2,1-5H3,(H,24,26)/b11-9+/t22-/m0/s1.
What are the key properties of (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide?
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide has a molecular weight of 402.54 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 86948716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).