2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate

C17H23NO4 — CID 130199618

IUPAC2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCCc1cccc(C)c1
InChIInChI=1S/C17H23NO4/c1-13(2)16(19)21-11-9-18-17(20)22-10-5-8-15-7-4-6-14(3)12-15/h4,6-7,12H,1,5,8-11H2,2-3H3,(H,18,20)
InChIKeyIIWPOFTVXGWHIS-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.77
Rot. Bonds8

About 2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 130199618) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID130199618
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCCc1cccc(C)c1
InChIInChI=1S/C17H23NO4/c1-13(2)16(19)21-11-9-18-17(20)22-10-5-8-15-7-4-6-14(3)12-15/h4,6-7,12H,1,5,8-11H2,2-3H3,(H,18,20)
InChIKeyIIWPOFTVXGWHIS-UHFFFAOYSA-N
XLogP2.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.77
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

4-(3-methylphenyl)butyl 2-methylprop-2-enoate
CID 174548240
2-[2-(4-methylphenyl)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58004900
CID 175978198
CID 175978198
3-(3-chlorophenyl)propyl 2-methylprop-2-enoate
CID 163407359
2-[(3-methylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 164980144
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138
ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate
CID 142907005
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]propylcarbamic acid
CID 149304410
3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 118331503
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 118588645
2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118331491

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 130199618) is 2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCCc1cccc(C)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is IIWPOFTVXGWHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13(2)16(19)21-11-9-18-17(20)22-10-5-8-15-7-4-6-14(3)12-15/h4,6-7,12H,1,5,8-11H2,2-3H3,(H,18,20).
What are the key properties of 2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 305.37 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 130199618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).