2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide

C23H25BrCl2FN7O3 — CID 162652226

IUPAC2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide
SMILESO=C(Cc1cccc(N(CCCl)CCCl)c1)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C23H25BrCl2FN7O3/c24-18-14-16(4-5-19(18)27)30-23(31-36)21-22(33-37-32-21)29-9-8-28-20(35)13-15-2-1-3-17(12-15)34(10-6-25)11-7-26/h1-5,12,14,36H,6-11,13H2,(H,28,35)(H,29,33)(H,30,31)
InChIKeyQGNKAWRJOHQHFT-UHFFFAOYSA-N
MW617.31 g/mol
LogP4.08
Rot. Bonds13

About 2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide

2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide (PubChem CID 162652226) has the molecular formula C23H25BrCl2FN7O3 and a molecular weight of 617.31 g/mol. Its IUPAC name is 2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide
PubChem CID162652226
Molecular FormulaC23H25BrCl2FN7O3
Molecular Weight617.31 g/mol
Exact Mass615.06
IUPAC Name2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide
SMILESO=C(Cc1cccc(N(CCCl)CCCl)c1)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C23H25BrCl2FN7O3/c24-18-14-16(4-5-19(18)27)30-23(31-36)21-22(33-37-32-21)29-9-8-28-20(35)13-15-2-1-3-17(12-15)34(10-6-25)11-7-26/h1-5,12,14,36H,6-11,13H2,(H,28,35)(H,29,33)(H,30,31)
InChIKeyQGNKAWRJOHQHFT-UHFFFAOYSA-N
XLogP4.08
TPSA127.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.31
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide?
The IUPAC name of 2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide (CID 162652226) is 2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide.
What is the SMILES notation for 2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide?
The canonical SMILES for 2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide is O=C(Cc1cccc(N(CCCl)CCCl)c1)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of 2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide?
The InChIKey is QGNKAWRJOHQHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrCl2FN7O3/c24-18-14-16(4-5-19(18)27)30-23(31-36)21-22(33-37-32-21)29-9-8-28-20(35)13-15-2-1-3-17(12-15)34(10-6-25)11-7-26/h1-5,12,14,36H,6-11,13H2,(H,28,35)(H,29,33)(H,30,31).
What are the key properties of 2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide?
2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide has a molecular weight of 617.31 g/mol, XLogP of 4.08, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(2-chloroethyl)amino]phenyl]-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide is sourced from PubChem (CID 162652226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).