[5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate

C20H21FN4O3 — CID 144869521

IUPAC[5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate
SMILESC/C=C\N/C(=N\C)Oc1noc2ccc(-c3ccc(OC(C)(N)F)cc3)cc12
InChIInChI=1S/C20H21FN4O3/c1-4-11-24-19(23-3)26-18-16-12-14(7-10-17(16)28-25-18)13-5-8-15(9-6-13)27-20(2,21)22/h4-12H,22H2,1-3H3,(H,23,24)/b11-4-
InChIKeyGGESINJPCRJVMR-WCIBSUBMSA-N
MW384.41 g/mol
LogP3.96
Rot. Bonds5

About [5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate

[5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate (PubChem CID 144869521) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is [5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate.

Molecular Properties

Compound Name[5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate
PubChem CID144869521
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name[5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate
SMILESC/C=C\N/C(=N\C)Oc1noc2ccc(-c3ccc(OC(C)(N)F)cc3)cc12
InChIInChI=1S/C20H21FN4O3/c1-4-11-24-19(23-3)26-18-16-12-14(7-10-17(16)28-25-18)13-5-8-15(9-6-13)27-20(2,21)22/h4-12H,22H2,1-3H3,(H,23,24)/b11-4-
InChIKeyGGESINJPCRJVMR-WCIBSUBMSA-N
XLogP3.96
TPSA94.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118183140
(Z)-1-hydrazinyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine
CID 144869431
1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]cyclopropan-1-amine
CID 144869415
3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118180309
3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118164405
5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole
CID 144869420
tert-butyl 2-bromoacetate;tert-butyl 2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]acetate;5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-one
CID 158359184
3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161894
1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 118162009
2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid
CID 118161856
3-[(1-phenylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161967
3-[(2-cyclopropyl-2,3-dihydro-1,3,4-oxadiazol-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 134255139

Frequently Asked Questions

What is the IUPAC name of [5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate?
The IUPAC name of [5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate (CID 144869521) is [5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate.
What is the SMILES notation for [5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate?
The canonical SMILES for [5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate is C/C=C\N/C(=N\C)Oc1noc2ccc(-c3ccc(OC(C)(N)F)cc3)cc12.
What is the InChIKey of [5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate?
The InChIKey is GGESINJPCRJVMR-WCIBSUBMSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-4-11-24-19(23-3)26-18-16-12-14(7-10-17(16)28-25-18)13-5-8-15(9-6-13)27-20(2,21)22/h4-12H,22H2,1-3H3,(H,23,24)/b11-4-.
What are the key properties of [5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate?
[5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate has a molecular weight of 384.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate is sourced from PubChem (CID 144869521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).