(E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine

C22H24ClN3O4 — CID 12952956

IUPAC(E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine
SMILESCN1CC(CCCl)N(c2ccccc2)/C1=N/c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H20ClN3.C4H4O4/c1-21-14-17(12-13-19)22(16-10-6-3-7-11-16)18(21)20-15-8-4-2-5-9-15;5-3(6)1-2-4(7)8/h2-11,17H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-18+;2-1+
InChIKeyNMFJQQUKLHGXDP-DEQFYXCWSA-N
MW429.90 g/mol
LogP3.84
Rot. Bonds6

About (E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine

(E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine (PubChem CID 12952956) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine
PubChem CID12952956
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name(E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine
SMILESCN1CC(CCCl)N(c2ccccc2)/C1=N/c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H20ClN3.C4H4O4/c1-21-14-17(12-13-19)22(16-10-6-3-7-11-16)18(21)20-15-8-4-2-5-9-15;5-3(6)1-2-4(7)8/h2-11,17H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-18+;2-1+
InChIKeyNMFJQQUKLHGXDP-DEQFYXCWSA-N
XLogP3.84
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine?
The IUPAC name of (E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine (CID 12952956) is (E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine?
The canonical SMILES for (E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine is CN1CC(CCCl)N(c2ccccc2)/C1=N/c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine?
The InChIKey is NMFJQQUKLHGXDP-DEQFYXCWSA-N. The full InChI is InChI=1S/C18H20ClN3.C4H4O4/c1-21-14-17(12-13-19)22(16-10-6-3-7-11-16)18(21)20-15-8-4-2-5-9-15;5-3(6)1-2-4(7)8/h2-11,17H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-18+;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine?
(E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine has a molecular weight of 429.90 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-(2-chloroethyl)-1-methyl-N,3-diphenylimidazolidin-2-imine is sourced from PubChem (CID 12952956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).