ethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate

C20H28N2O4 — CID 86825123

IUPACethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN(C)CC2CCCCO2)cc1
InChIInChI=1S/C20H28N2O4/c1-3-25-20(24)12-9-16-7-10-17(11-8-16)21-19(23)15-22(2)14-18-6-4-5-13-26-18/h7-12,18H,3-6,13-15H2,1-2H3,(H,21,23)/b12-9+
InChIKeyXFGMDIOHBYTMJY-FMIVXFBMSA-N
MW360.45 g/mol
LogP2.70
Rot. Bonds8

About ethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate (PubChem CID 86825123) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate
PubChem CID86825123
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN(C)CC2CCCCO2)cc1
InChIInChI=1S/C20H28N2O4/c1-3-25-20(24)12-9-16-7-10-17(11-8-16)21-19(23)15-22(2)14-18-6-4-5-13-26-18/h7-12,18H,3-6,13-15H2,1-2H3,(H,21,23)/b12-9+
InChIKeyXFGMDIOHBYTMJY-FMIVXFBMSA-N
XLogP2.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.70
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

ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 18127350
ethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 56570012
N-(3-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]acetamide
CID 78722797
N-(3-fluorophenyl)-2-[methyl-[[(2S)-oxan-2-yl]methyl]amino]acetamide
CID 9223762
ethyl (E)-3-[4-[[2-[bis(furan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 24568142
ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 46444897
ethyl (E)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enoate
CID 142704315
N-(4-methyl-3-nitrophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]acetamide
CID 51108261
2-[methyl(oxan-2-ylmethyl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 86825120
ethyl (E)-3-[4-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 86913392
N-(2-bromo-4-methylphenyl)-2-[methyl(oxan-2-ylmethyl)amino]acetamide
CID 86825232
ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate
CID 63897751

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate (CID 86825123) is ethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CN(C)CC2CCCCO2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is XFGMDIOHBYTMJY-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-25-20(24)12-9-16-7-10-17(11-8-16)21-19(23)15-22(2)14-18-6-4-5-13-26-18/h7-12,18H,3-6,13-15H2,1-2H3,(H,21,23)/b12-9+.
What are the key properties of ethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 360.45 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-[methyl(oxan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 86825123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).