[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate

C25H31NO5 — CID 8741146

IUPAC[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)ccc1OCC(C)C
InChIInChI=1S/C25H31NO5/c1-16(2)15-30-21-12-10-20(14-22(21)29-6)11-13-23(27)31-19(5)25(28)26-24-17(3)8-7-9-18(24)4/h7-14,16,19H,15H2,1-6H3,(H,26,28)/b13-11+/t19-/m0/s1
InChIKeyWPOOPJFTWIGTOH-BPOBUFBUSA-N
MW425.53 g/mol
LogP4.93
Rot. Bonds9

About [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate (PubChem CID 8741146) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
PubChem CID8741146
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)ccc1OCC(C)C
InChIInChI=1S/C25H31NO5/c1-16(2)15-30-21-12-10-20(14-22(21)29-6)11-13-23(27)31-19(5)25(28)26-24-17(3)8-7-9-18(24)4/h7-14,16,19H,15H2,1-6H3,(H,26,28)/b13-11+/t19-/m0/s1
InChIKeyWPOOPJFTWIGTOH-BPOBUFBUSA-N
XLogP4.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7790723
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8741142
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8739379
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 46622003
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 8740476
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253540
(E)-N-(3-acetamido-2-methylphenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 24673568
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194642
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 154762797
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604954
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 8952369
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726557

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate (CID 8741146) is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C)ccc1OCC(C)C.
What is the InChIKey of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
The InChIKey is WPOOPJFTWIGTOH-BPOBUFBUSA-N. The full InChI is InChI=1S/C25H31NO5/c1-16(2)15-30-21-12-10-20(14-22(21)29-6)11-13-23(27)31-19(5)25(28)26-24-17(3)8-7-9-18(24)4/h7-14,16,19H,15H2,1-6H3,(H,26,28)/b13-11+/t19-/m0/s1.
What are the key properties of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate?
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate has a molecular weight of 425.53 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 8741146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).