ethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate

C16H20N6O4 — CID 143516284

IUPACethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2cnc(CNC(=O)N=C(N)N)[nH]2)cc1
InChIInChI=1S/C16H20N6O4/c1-2-25-14(23)9-26-11-5-3-10(4-6-11)12-7-19-13(21-12)8-20-16(24)22-15(17)18/h3-7H,2,8-9H2,1H3,(H,19,21)(H5,17,18,20,22,24)
InChIKeyYWLFSUXIGZDDGX-UHFFFAOYSA-N
MW360.37 g/mol
LogP0.50
Rot. Bonds7

About ethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate

ethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate (PubChem CID 143516284) has the molecular formula C16H20N6O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is ethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate
PubChem CID143516284
Molecular FormulaC16H20N6O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Nameethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2cnc(CNC(=O)N=C(N)N)[nH]2)cc1
InChIInChI=1S/C16H20N6O4/c1-2-25-14(23)9-26-11-5-3-10(4-6-11)12-7-19-13(21-12)8-20-16(24)22-15(17)18/h3-7H,2,8-9H2,1H3,(H,19,21)(H5,17,18,20,22,24)
InChIKeyYWLFSUXIGZDDGX-UHFFFAOYSA-N
XLogP0.50
TPSA157.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

ethyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]acetate
CID 11953523
[5-(4-bromophenyl)-1H-imidazol-2-yl]methylurea
CID 143516652
ethyl 2-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenoxy]acetate
CID 7310631
2-(4-cyanophenoxy)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]acetamide
CID 51098429
methyl 2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]acetate
CID 116880251
N-[[5-(4-ethoxyphenyl)-1H-imidazol-2-yl]methyl]cyclopropanamine
CID 60842321
ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate
CID 111465812
1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]-N-methylmethanamine;dihydrochloride
CID 72716184
[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid
CID 141211064
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
3-(2-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl]prop-2-enamide
CID 91939363
2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole
CID 116878190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate (CID 143516284) is ethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2cnc(CNC(=O)N=C(N)N)[nH]2)cc1.
What is the InChIKey of ethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate?
The InChIKey is YWLFSUXIGZDDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4/c1-2-25-14(23)9-26-11-5-3-10(4-6-11)12-7-19-13(21-12)8-20-16(24)22-15(17)18/h3-7H,2,8-9H2,1H3,(H,19,21)(H5,17,18,20,22,24).
What are the key properties of ethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate?
ethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate has a molecular weight of 360.37 g/mol, XLogP of 0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[(diaminomethylidenecarbamoylamino)methyl]-1H-imidazol-5-yl]phenoxy]acetate is sourced from PubChem (CID 143516284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).