methyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate

C18H20ClN3O3 — CID 143723200

IUPACmethyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C(N)=C/N(N)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClN3O3/c1-24-18(23)12-25-16-8-4-14(5-9-16)17(20)11-22(21)10-13-2-6-15(19)7-3-13/h2-9,11H,10,12,20-21H2,1H3/b17-11-
InChIKeyVXZKIBAOAKFPOQ-BOPFTXTBSA-N
MW361.83 g/mol
LogP2.52
Rot. Bonds7

About methyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate

methyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate (PubChem CID 143723200) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate
PubChem CID143723200
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Namemethyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C(N)=C/N(N)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClN3O3/c1-24-18(23)12-25-16-8-4-14(5-9-16)17(20)11-22(21)10-13-2-6-15(19)7-3-13/h2-9,11H,10,12,20-21H2,1H3/b17-11-
InChIKeyVXZKIBAOAKFPOQ-BOPFTXTBSA-N
XLogP2.52
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 15674417
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-ethylphenoxy)acetate
CID 2913363
methyl 2-[4-(iodomethyl)phenoxy]acetate
CID 89385998
methyl 2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]acetate
CID 3935127
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750520
methyl 2-(4-fluorophenoxy)acetate
CID 580550
methyl 2-(4-propylphenoxy)acetate
CID 19911850
methyl 2-(3-chloro-4-fluorophenoxy)acetate
CID 43235932
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855139
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
2-[4-[[2-aminoethyl(methyl)amino]methyl]phenoxy]acetamide
CID 62682748

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate (CID 143723200) is methyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate is COC(=O)COc1ccc(/C(N)=C/N(N)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate?
The InChIKey is VXZKIBAOAKFPOQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-24-18(23)12-25-16-8-4-14(5-9-16)17(20)11-22(21)10-13-2-6-15(19)7-3-13/h2-9,11H,10,12,20-21H2,1H3/b17-11-.
What are the key properties of methyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate?
methyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate has a molecular weight of 361.83 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-1-amino-2-[amino-[(4-chlorophenyl)methyl]amino]ethenyl]phenoxy]acetate is sourced from PubChem (CID 143723200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).