2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate

C18H25NO4 — CID 23528158

IUPAC2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc(C(C)CC)cc1C
InChIInChI=1S/C18H25NO4/c1-6-13(4)15-7-8-16(14(5)11-15)23-18(21)19-9-10-22-17(20)12(2)3/h7-8,11,13H,2,6,9-10H2,1,3-5H3,(H,19,21)
InChIKeyPQGLUXAYOGKLED-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.72
Rot. Bonds7

About 2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate

2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 23528158) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID23528158
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc(C(C)CC)cc1C
InChIInChI=1S/C18H25NO4/c1-6-13(4)15-7-8-16(14(5)11-15)23-18(21)19-9-10-22-17(20)12(2)3/h7-8,11,13H,2,6,9-10H2,1,3-5H3,(H,19,21)
InChIKeyPQGLUXAYOGKLED-UHFFFAOYSA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 90224731
2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746803
(4-butan-2-yl-2-methylphenyl) prop-2-enoate
CID 23528168
2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118588646
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 145446955
2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746830
2-[[4-(methylsulfamoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59974715
2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 118588645
2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate
CID 159267780
2-[2-(4-methylphenyl)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58004900
2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide
CID 91456609

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate (CID 23528158) is 2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Oc1ccc(C(C)CC)cc1C.
What is the InChIKey of 2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is PQGLUXAYOGKLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-6-13(4)15-7-8-16(14(5)11-15)23-18(21)19-9-10-22-17(20)12(2)3/h7-8,11,13H,2,6,9-10H2,1,3-5H3,(H,19,21).
What are the key properties of 2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 319.40 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 23528158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).