[3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate

C22H37N3O7 — CID 143162447

IUPAC[3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OCCNC(C)(C)CCOC(C)(C)CCOC(=O)CNC(=O)C=C
InChIInChI=1S/C22H37N3O7/c1-7-17(26)23-15-19(28)30-12-10-22(5,6)32-13-9-21(3,4)25-11-14-31-20(29)16-24-18(27)8-2/h7-8,25H,1-2,9-16H2,3-6H3,(H,23,26)(H,24,27)
InChIKeyDEPXUWSCLJSQPI-UHFFFAOYSA-N
MW455.55 g/mol
LogP0.62
Rot. Bonds17

About [3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate

[3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate (PubChem CID 143162447) has the molecular formula C22H37N3O7 and a molecular weight of 455.55 g/mol. Its IUPAC name is [3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Name[3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate
PubChem CID143162447
Molecular FormulaC22H37N3O7
Molecular Weight455.55 g/mol
Exact Mass455.26
IUPAC Name[3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OCCNC(C)(C)CCOC(C)(C)CCOC(=O)CNC(=O)C=C
InChIInChI=1S/C22H37N3O7/c1-7-17(26)23-15-19(28)30-12-10-22(5,6)32-13-9-21(3,4)25-11-14-31-20(29)16-24-18(27)8-2/h7-8,25H,1-2,9-16H2,3-6H3,(H,23,26)(H,24,27)
InChIKeyDEPXUWSCLJSQPI-UHFFFAOYSA-N
XLogP0.62
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 50.62
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate?
The IUPAC name of [3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate (CID 143162447) is [3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate.
What is the SMILES notation for [3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate?
The canonical SMILES for [3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate is C=CC(=O)NCC(=O)OCCNC(C)(C)CCOC(C)(C)CCOC(=O)CNC(=O)C=C.
What is the InChIKey of [3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate?
The InChIKey is DEPXUWSCLJSQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O7/c1-7-17(26)23-15-19(28)30-12-10-22(5,6)32-13-9-21(3,4)25-11-14-31-20(29)16-24-18(27)8-2/h7-8,25H,1-2,9-16H2,3-6H3,(H,23,26)(H,24,27).
What are the key properties of [3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate?
[3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate has a molecular weight of 455.55 g/mol, XLogP of 0.62, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-[3-methyl-3-[2-[2-(prop-2-enoylamino)acetyl]oxyethylamino]butoxy]butyl] 2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 143162447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).