4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide

C41H39BrFN5O3 — CID 86607935

IUPAC4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide
SMILESCCOc1cc(CN(c2ccc(C(N)=NO)cc2)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c(OC(C)C)c1
InChIInChI=1S/C41H39BrFN5O3/c1-4-50-35-24-30(38(43)36(25-35)51-28(2)3)26-47(34-22-20-29(21-23-34)39(44)46-49)40-45-37(42)27-48(40)41(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-25,27-28,49H,4,26H2,1-3H3,(H2,44,46)
InChIKeyDNKKWDJMAQJVMV-UHFFFAOYSA-N
MW748.70 g/mol
LogP9.24
Rot. Bonds13

About 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide

4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 86607935) has the molecular formula C41H39BrFN5O3 and a molecular weight of 748.70 g/mol. Its IUPAC name is 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide
PubChem CID86607935
Molecular FormulaC41H39BrFN5O3
Molecular Weight748.70 g/mol
Exact Mass747.22
IUPAC Name4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide
SMILESCCOc1cc(CN(c2ccc(C(N)=NO)cc2)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c(OC(C)C)c1
InChIInChI=1S/C41H39BrFN5O3/c1-4-50-35-24-30(38(43)36(25-35)51-28(2)3)26-47(34-22-20-29(21-23-34)39(44)46-49)40-45-37(42)27-48(40)41(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-25,27-28,49H,4,26H2,1-3H3,(H2,44,46)
InChIKeyDNKKWDJMAQJVMV-UHFFFAOYSA-N
XLogP9.24
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.70
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide (CID 86607935) is 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide is CCOc1cc(CN(c2ccc(C(N)=NO)cc2)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c(OC(C)C)c1.
What is the InChIKey of 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is DNKKWDJMAQJVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39BrFN5O3/c1-4-50-35-24-30(38(43)36(25-35)51-28(2)3)26-47(34-22-20-29(21-23-34)39(44)46-49)40-45-37(42)27-48(40)41(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-25,27-28,49H,4,26H2,1-3H3,(H2,44,46).
What are the key properties of 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide?
4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 748.70 g/mol, XLogP of 9.24, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 86607935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).