2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate

C22H24N2O3 — CID 10546734

IUPAC2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)/C=C2\NCCN2CCOC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H24N2O3/c1-16-3-7-18(8-4-16)20(25)15-21-23-11-12-24(21)13-14-27-22(26)19-9-5-17(2)6-10-19/h3-10,15,23H,11-14H2,1-2H3/b21-15+
InChIKeyMKLGLMDSWITZJF-RCCKNPSSSA-N
MW364.45 g/mol
LogP3.09
Rot. Bonds6

About 2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate

2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate (PubChem CID 10546734) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate
PubChem CID10546734
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)/C=C2\NCCN2CCOC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H24N2O3/c1-16-3-7-18(8-4-16)20(25)15-21-23-11-12-24(21)13-14-27-22(26)19-9-5-17(2)6-10-19/h3-10,15,23H,11-14H2,1-2H3/b21-15+
InChIKeyMKLGLMDSWITZJF-RCCKNPSSSA-N
XLogP3.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 44308083
[2-[2-[[2-(4-Ethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-ethylbenzoate
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(E)-2-[2-(4-Bromobenzoylmethylene)imidazolidin-1-yl]ethyl 4-bromobenzoate
CID 10719980
ethyl 2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]acetate
CID 101676385
[2-Oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-phenylbenzoate
CID 8536606
2-(3-Methylimidazolidin-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate
CID 58693197
2-(3-methyl-2H-imidazol-1-yl)ethyl 4-(4-ethylphenyl)-2,6-difluorobenzoate
CID 90972811
2-(Dimethylamino)ethyl 4-benzoylbenzoate
CID 679954
Benzoic acid, 4-(4-hexylbenzoyl)-, 2-(dimethylamino)ethyl ester
CID 183966
[2-Methyl-2-(2-oxoimidazolidin-1-yl)propyl] 2-fluoro-4-methylbenzoate
CID 126829467
2-[(2E)-2-phenacylideneimidazolidin-1-yl]ethyl benzoate
CID 10664598
Ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate
CID 12026076

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate?
The IUPAC name of 2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate (CID 10546734) is 2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate.
What is the SMILES notation for 2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate?
The canonical SMILES for 2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate is Cc1ccc(C(=O)/C=C2\NCCN2CCOC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate?
The InChIKey is MKLGLMDSWITZJF-RCCKNPSSSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-16-3-7-18(8-4-16)20(25)15-21-23-11-12-24(21)13-14-27-22(26)19-9-5-17(2)6-10-19/h3-10,15,23H,11-14H2,1-2H3/b21-15+.
What are the key properties of 2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate?
2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate has a molecular weight of 364.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]ethyl 4-methylbenzoate is sourced from PubChem (CID 10546734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).