ethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate

C20H22N4O2 — CID 101398608

IUPACethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate
SMILESCCOC(=O)N1C(=N/c2ccc(C)cc2)/C(=N/c2ccc(C)cc2)N1C
InChIInChI=1S/C20H22N4O2/c1-5-26-20(25)24-19(22-17-12-8-15(3)9-13-17)18(23(24)4)21-16-10-6-14(2)7-11-16/h6-13H,5H2,1-4H3/b21-18-,22-19+
InChIKeyRKYJVPYCQIIBBG-JXDXAWHESA-N
MW350.42 g/mol
LogP4.38
Rot. Bonds3

About ethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate

ethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate (PubChem CID 101398608) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate
PubChem CID101398608
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Nameethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate
SMILESCCOC(=O)N1C(=N/c2ccc(C)cc2)/C(=N/c2ccc(C)cc2)N1C
InChIInChI=1S/C20H22N4O2/c1-5-26-20(25)24-19(22-17-12-8-15(3)9-13-17)18(23(24)4)21-16-10-6-14(2)7-11-16/h6-13H,5H2,1-4H3/b21-18-,22-19+
InChIKeyRKYJVPYCQIIBBG-JXDXAWHESA-N
XLogP4.38
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl acetate;1-isocyanato-4-methylbenzene
CID 174864035
2-ethoxycarbonyloxyethyl ethyl carbonate;1,4-xylene
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CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195
[diethoxy-(4-methylbenzoyl)silyl]-(4-methylphenyl)methanone
CID 19902442
ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate
CID 979840
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
ethyl 2-[bis(4-methylphenyl)methylideneamino]-2-hydroxyacetate
CID 88793347
ethyl 4-methyl-2-(4-methylphenyl)imino-3-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxylate;hydrobromide
CID 44789661
diethyl 1-butyl-2-(4-methylphenyl)imino-4-phenylpyrrolidine-3,3-dicarboxylate
CID 10599672
ethyl 2,4-dimethylpyrrole-1-carboxylate
CID 131861275

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate?
The IUPAC name of ethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate (CID 101398608) is ethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate is CCOC(=O)N1C(=N/c2ccc(C)cc2)/C(=N/c2ccc(C)cc2)N1C.
What is the InChIKey of ethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate?
The InChIKey is RKYJVPYCQIIBBG-JXDXAWHESA-N. The full InChI is InChI=1S/C20H22N4O2/c1-5-26-20(25)24-19(22-17-12-8-15(3)9-13-17)18(23(24)4)21-16-10-6-14(2)7-11-16/h6-13H,5H2,1-4H3/b21-18-,22-19+.
What are the key properties of ethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate?
ethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3,4-bis[(4-methylphenyl)imino]diazetidine-1-carboxylate is sourced from PubChem (CID 101398608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).