[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate

C25H48N4O6 — CID 59193468

IUPAC[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
SMILESC=CC(=O)OCC(CC)(COC(=O)CCN(C)CCN(C)C)COC(=O)CCN(C)CCN(C)C
InChIInChI=1S/C25H48N4O6/c1-9-22(30)33-19-25(10-2,20-34-23(31)11-13-28(7)17-15-26(3)4)21-35-24(32)12-14-29(8)18-16-27(5)6/h9H,1,10-21H2,2-8H3
InChIKeyJPBJFMRAPKXQQO-UHFFFAOYSA-N
MW500.68 g/mol
LogP0.97
Rot. Bonds20

About [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate

[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate (PubChem CID 59193468) has the molecular formula C25H48N4O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate.

Molecular Properties

Compound Name[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
PubChem CID59193468
Molecular FormulaC25H48N4O6
Molecular Weight500.68 g/mol
Exact Mass500.36
IUPAC Name[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
SMILESC=CC(=O)OCC(CC)(COC(=O)CCN(C)CCN(C)C)COC(=O)CCN(C)CCN(C)C
InChIInChI=1S/C25H48N4O6/c1-9-22(30)33-19-25(10-2,20-34-23(31)11-13-28(7)17-15-26(3)4)21-35-24(32)12-14-29(8)18-16-27(5)6/h9H,1,10-21H2,2-8H3
InChIKeyJPBJFMRAPKXQQO-UHFFFAOYSA-N
XLogP0.97
TPSA91.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193458
2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193477
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid
CID 58664670
2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine
CID 159790625
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine;methanol;[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[6-[bis[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]hexyl-[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]amino]propanoate
CID 123935122
[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate
CID 166939843
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-[methyl(3-trimethoxysilylpropyl)amino]propanoate
CID 58918751
2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline
CID 159630702
2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate
CID 90842874
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161238542

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate?
The IUPAC name of [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate (CID 59193468) is [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate.
What is the SMILES notation for [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate?
The canonical SMILES for [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate is C=CC(=O)OCC(CC)(COC(=O)CCN(C)CCN(C)C)COC(=O)CCN(C)CCN(C)C.
What is the InChIKey of [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate?
The InChIKey is JPBJFMRAPKXQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N4O6/c1-9-22(30)33-19-25(10-2,20-34-23(31)11-13-28(7)17-15-26(3)4)21-35-24(32)12-14-29(8)18-16-27(5)6/h9H,1,10-21H2,2-8H3.
What are the key properties of [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate?
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate has a molecular weight of 500.68 g/mol, XLogP of 0.97, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate is sourced from PubChem (CID 59193468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).