but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)

C18H36N4O4 — CID 173181854

IUPACbut-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)
SMILESCCN1CCN(C)C1C.CCN1CCN(C)C1C.O=C(O)C=CC(=O)O
InChIInChI=1S/2C7H16N2.C4H4O4/c2*1-4-9-6-5-8(3)7(9)2;5-3(6)1-2-4(7)8/h2*7H,4-6H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyLTTDHFISMVIXEZ-UHFFFAOYSA-N
MW372.51 g/mol
LogP0.91
Rot. Bonds4

About but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)

but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine) (PubChem CID 173181854) has the molecular formula C18H36N4O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine).

Molecular Properties

Compound Namebut-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)
PubChem CID173181854
Molecular FormulaC18H36N4O4
Molecular Weight372.51 g/mol
Exact Mass372.27
IUPAC Namebut-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)
SMILESCCN1CCN(C)C1C.CCN1CCN(C)C1C.O=C(O)C=CC(=O)O
InChIInChI=1S/2C7H16N2.C4H4O4/c2*1-4-9-6-5-8(3)7(9)2;5-3(6)1-2-4(7)8/h2*7H,4-6H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyLTTDHFISMVIXEZ-UHFFFAOYSA-N
XLogP0.91
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2,3-dimethylimidazolidine;hydrochloride
CID 174740578
ethyl dihydrogen phosphate;bis(1-ethyl-2,3-dimethylimidazolidine)
CID 173078160
2-(2,3-dimethylimidazolidin-1-yl)ethanol
CID 67521197
4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid
CID 77000705
(Z)-but-2-enedioic acid;1-ethylpiperazine
CID 175604137
(E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine
CID 50990468
1,3-diethyl-2-methyl-1,3-diazinane
CID 12634508
(E)-but-2-enedioic acid;N,N-diethyl-3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 6509529
1-ethyl-2-methyl-3-prop-2-enylimidazolidine
CID 90206151
1-(4-ethyl-3-methylpiperazin-1-yl)-3,3-dimethylbutan-2-one
CID 63609263
2-[1,5-bis(carboxymethyl)-2,3-dimethyl-1,3,5,8-tetrazecan-8-yl]acetic acid
CID 177239952
(E)-but-2-enedioic acid;ethanamine
CID 173189224

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)?
The IUPAC name of but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine) (CID 173181854) is but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine).
What is the SMILES notation for but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)?
The canonical SMILES for but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine) is CCN1CCN(C)C1C.CCN1CCN(C)C1C.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)?
The InChIKey is LTTDHFISMVIXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H16N2.C4H4O4/c2*1-4-9-6-5-8(3)7(9)2;5-3(6)1-2-4(7)8/h2*7H,4-6H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine)?
but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine) has a molecular weight of 372.51 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;bis(1-ethyl-2,3-dimethylimidazolidine) is sourced from PubChem (CID 173181854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).