tert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate

C19H28ClN3O3 — CID 167445132

IUPACtert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate
SMILESCCN(C)/C=N/c1cc(C)c(C2(O)CN(C(=O)OC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C19H28ClN3O3/c1-7-22(6)12-21-16-8-13(2)14(9-15(16)20)19(25)10-23(11-19)17(24)26-18(3,4)5/h8-9,12,25H,7,10-11H2,1-6H3/b21-12+
InChIKeyHGLYGYSZNRLYOF-CIAFOILYSA-N
MW381.90 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 167445132) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is tert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate
PubChem CID167445132
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Nametert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate
SMILESCCN(C)/C=N/c1cc(C)c(C2(O)CN(C(=O)OC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C19H28ClN3O3/c1-7-22(6)12-21-16-8-13(2)14(9-15(16)20)19(25)10-23(11-19)17(24)26-18(3,4)5/h8-9,12,25H,7,10-11H2,1-6H3/b21-12+
InChIKeyHGLYGYSZNRLYOF-CIAFOILYSA-N
XLogP3.70
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(3,3-dimethylbutanoyl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 170655938
tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate
CID 168941620
N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 142322913
N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 167445258
tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
tert-butyl 3-hydroxy-3-(5-methyl-3-pyridinyl)azetidine-1-carboxylate
CID 115373753
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
N'-(4-benzoyl-2,5-dimethylphenyl)-N-ethyl-N-methylmethanimidamide;hypochlorous acid
CID 118310253
tert-butyl 6-(dimethylhydrazinylidene)-2-azaspiro[3.3]heptane-2-carboxylate
CID 168975531
tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate
CID 135331679
tert-butyl 3-ethoxy-3-hydroxyazetidine-1-carboxylate
CID 150244500
tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate (CID 167445132) is tert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate is CCN(C)/C=N/c1cc(C)c(C2(O)CN(C(=O)OC(C)(C)C)C2)cc1Cl.
What is the InChIKey of tert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate?
The InChIKey is HGLYGYSZNRLYOF-CIAFOILYSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-7-22(6)12-21-16-8-13(2)14(9-15(16)20)19(25)10-23(11-19)17(24)26-18(3,4)5/h8-9,12,25H,7,10-11H2,1-6H3/b21-12+.
What are the key properties of tert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 381.90 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 167445132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).