2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate

C15H23N3O4 — CID 123940096

IUPAC2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate
SMILESC=CC(=O)NC(C=C(C)C(=O)OCCN(C)C)NC(=O)C=C
InChIInChI=1S/C15H23N3O4/c1-6-13(19)16-12(17-14(20)7-2)10-11(3)15(21)22-9-8-18(4)5/h6-7,10,12H,1-2,8-9H2,3-5H3,(H,16,19)(H,17,20)
InChIKeySZYCCHNHHXURSC-UHFFFAOYSA-N
MW309.37 g/mol
LogP-0.03
Rot. Bonds9

About 2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate

2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate (PubChem CID 123940096) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate
PubChem CID123940096
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate
SMILESC=CC(=O)NC(C=C(C)C(=O)OCCN(C)C)NC(=O)C=C
InChIInChI=1S/C15H23N3O4/c1-6-13(19)16-12(17-14(20)7-2)10-11(3)15(21)22-9-8-18(4)5/h6-7,10,12H,1-2,8-9H2,3-5H3,(H,16,19)(H,17,20)
InChIKeySZYCCHNHHXURSC-UHFFFAOYSA-N
XLogP-0.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate?
The IUPAC name of 2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate (CID 123940096) is 2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate is C=CC(=O)NC(C=C(C)C(=O)OCCN(C)C)NC(=O)C=C.
What is the InChIKey of 2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate?
The InChIKey is SZYCCHNHHXURSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-6-13(19)16-12(17-14(20)7-2)10-11(3)15(21)22-9-8-18(4)5/h6-7,10,12H,1-2,8-9H2,3-5H3,(H,16,19)(H,17,20).
What are the key properties of 2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate?
2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate has a molecular weight of 309.37 g/mol, XLogP of -0.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-methyl-4,4-bis(prop-2-enoylamino)but-2-enoate is sourced from PubChem (CID 123940096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).