2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline

C62H84N4O12 — CID 159630702

IUPAC2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.CCN(CCC(=O)OCC(CC)(COC(=O)CCN(CC)c1ccccc1)COC(=O)CCN(CC)c1ccccc1)c1ccccc1.CCNc1ccccc1
InChIInChI=1S/C39H53N3O6.C15H20O6.C8H11N/c1-5-39(30-46-36(43)24-27-40(6-2)33-18-12-9-13-19-33,31-47-37(44)25-28-41(7-3)34-20-14-10-15-21-34)32-48-38(45)26-29-42(8-4)35-22-16-11-17-23-35;1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-2-9-8-6-4-3-5-7-8/h9-23H,5-8,24-32H2,1-4H3;5-7H,1-3,8-11H2,4H3;3-7,9H,2H2,1H3
InChIKeyMPBWZYLGMFYDBA-UHFFFAOYSA-N
MW1077.37 g/mol
LogP10.45
Rot. Bonds34

About 2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline

2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline (PubChem CID 159630702) has the molecular formula C62H84N4O12 and a molecular weight of 1077.37 g/mol. Its IUPAC name is 2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline.

Molecular Properties

Compound Name2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline
PubChem CID159630702
Molecular FormulaC62H84N4O12
Molecular Weight1077.37 g/mol
Exact Mass1076.61
IUPAC Name2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.CCN(CCC(=O)OCC(CC)(COC(=O)CCN(CC)c1ccccc1)COC(=O)CCN(CC)c1ccccc1)c1ccccc1.CCNc1ccccc1
InChIInChI=1S/C39H53N3O6.C15H20O6.C8H11N/c1-5-39(30-46-36(43)24-27-40(6-2)33-18-12-9-13-19-33,31-47-37(44)25-28-41(7-3)34-20-14-10-15-21-34)32-48-38(45)26-29-42(8-4)35-22-16-11-17-23-35;1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-2-9-8-6-4-3-5-7-8/h9-23H,5-8,24-32H2,1-4H3;5-7H,1-3,8-11H2,4H3;3-7,9H,2H2,1H3
InChIKeyMPBWZYLGMFYDBA-UHFFFAOYSA-N
XLogP10.45
TPSA179.55 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.37
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193468
[2-(phenoxymethoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
CID 20746570
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
[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-[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(prop-2-enoyloxymethyl)butyl prop-2-enoate;(1-hydroxycyclohexyl)-phenylmethanone
CID 162007679
2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate
CID 58526074
(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899
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;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

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline?
The IUPAC name of 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) is 2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline.
What is the SMILES notation for 2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline?
The canonical SMILES for 2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline is C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.CCN(CCC(=O)OCC(CC)(COC(=O)CCN(CC)c1ccccc1)COC(=O)CCN(CC)c1ccccc1)c1ccccc1.CCNc1ccccc1.
What is the InChIKey of 2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline?
The InChIKey is MPBWZYLGMFYDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O6.C15H20O6.C8H11N/c1-5-39(30-46-36(43)24-27-40(6-2)33-18-12-9-13-19-33,31-47-37(44)25-28-41(7-3)34-20-14-10-15-21-34)32-48-38(45)26-29-42(8-4)35-22-16-11-17-23-35;1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-2-9-8-6-4-3-5-7-8/h9-23H,5-8,24-32H2,1-4H3;5-7H,1-3,8-11H2,4H3;3-7,9H,2H2,1H3.
What are the key properties of 2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline?
2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline has a molecular weight of 1077.37 g/mol, XLogP of 10.45, 34 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3-(N-ethylanilino)propanoyloxymethyl]butyl 3-(N-ethylanilino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;N-ethylaniline is sourced from PubChem (CID 159630702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).