2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate

C34H44N2O8 — CID 158576466

IUPAC2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=C(C)C(=O)NCCOC(=O)/C=C/c1ccc(OC)cc1.CCC(C)(C)C(=O)NCCOC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C18H25NO4.C16H19NO4/c1-5-18(2,3)17(21)19-12-13-23-16(20)11-8-14-6-9-15(22-4)10-7-14;1-12(2)16(19)17-10-11-21-15(18)9-6-13-4-7-14(20-3)8-5-13/h6-11H,5,12-13H2,1-4H3,(H,19,21);4-9H,1,10-11H2,2-3H3,(H,17,19)/b11-8+;9-6+
InChIKeyHSSJHWHWSBBKJW-YEKVWAHSSA-N
MW608.73 g/mol
LogP4.75
Rot. Bonds15

About 2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate

2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 158576466) has the molecular formula C34H44N2O8 and a molecular weight of 608.73 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID158576466
Molecular FormulaC34H44N2O8
Molecular Weight608.73 g/mol
Exact Mass608.31
IUPAC Name2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=C(C)C(=O)NCCOC(=O)/C=C/c1ccc(OC)cc1.CCC(C)(C)C(=O)NCCOC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C18H25NO4.C16H19NO4/c1-5-18(2,3)17(21)19-12-13-23-16(20)11-8-14-6-9-15(22-4)10-7-14;1-12(2)16(19)17-10-11-21-15(18)9-6-13-4-7-14(20-3)8-5-13/h6-11H,5,12-13H2,1-4H3,(H,19,21);4-9H,1,10-11H2,2-3H3,(H,17,19)/b11-8+;9-6+
InChIKeyHSSJHWHWSBBKJW-YEKVWAHSSA-N
XLogP4.75
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.73
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 156628348
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509557
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 155475796
(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one
CID 153307172
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 175106666
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate
CID 168837457
2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 153307221
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 155283254

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 158576466) is 2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate is C=C(C)C(=O)NCCOC(=O)/C=C/c1ccc(OC)cc1.CCC(C)(C)C(=O)NCCOC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of 2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is HSSJHWHWSBBKJW-YEKVWAHSSA-N. The full InChI is InChI=1S/C18H25NO4.C16H19NO4/c1-5-18(2,3)17(21)19-12-13-23-16(20)11-8-14-6-9-15(22-4)10-7-14;1-12(2)16(19)17-10-11-21-15(18)9-6-13-4-7-14(20-3)8-5-13/h6-11H,5,12-13H2,1-4H3,(H,19,21);4-9H,1,10-11H2,2-3H3,(H,17,19)/b11-8+;9-6+.
What are the key properties of 2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 608.73 g/mol, XLogP of 4.75, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 158576466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).