N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide

C17H20BrFN8O3 — CID 146427688

IUPACN-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide
SMILESN/C(=N\CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)CC1CC1
InChIInChI=1S/C17H20BrFN8O3/c18-11-8-10(3-4-12(11)19)23-16(25-29)14-15(27-30-26-14)21-5-6-22-17(20)24-13(28)7-9-1-2-9/h3-4,8-9,29H,1-2,5-7H2,(H,21,27)(H,23,25)(H3,20,22,24,28)
InChIKeyVRTSNWXXVIJBAV-UHFFFAOYSA-N
MW483.30 g/mol
LogP1.67
Rot. Bonds8

About N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide

N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide (PubChem CID 146427688) has the molecular formula C17H20BrFN8O3 and a molecular weight of 483.30 g/mol. Its IUPAC name is N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide
PubChem CID146427688
Molecular FormulaC17H20BrFN8O3
Molecular Weight483.30 g/mol
Exact Mass482.08
IUPAC NameN-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide
SMILESN/C(=N\CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)CC1CC1
InChIInChI=1S/C17H20BrFN8O3/c18-11-8-10(3-4-12(11)19)23-16(25-29)14-15(27-30-26-14)21-5-6-22-17(20)24-13(28)7-9-1-2-9/h3-4,8-9,29H,1-2,5-7H2,(H,21,27)(H,23,25)(H3,20,22,24,28)
InChIKeyVRTSNWXXVIJBAV-UHFFFAOYSA-N
XLogP1.67
TPSA163.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide?
The IUPAC name of N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide (CID 146427688) is N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide?
The canonical SMILES for N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide is N/C(=N\CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC(=O)CC1CC1.
What is the InChIKey of N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide?
The InChIKey is VRTSNWXXVIJBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN8O3/c18-11-8-10(3-4-12(11)19)23-16(25-29)14-15(27-30-26-14)21-5-6-22-17(20)24-13(28)7-9-1-2-9/h3-4,8-9,29H,1-2,5-7H2,(H,21,27)(H,23,25)(H3,20,22,24,28).
What are the key properties of N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide?
N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide has a molecular weight of 483.30 g/mol, XLogP of 1.67, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]carbamimidoyl]-2-cyclopropylacetamide is sourced from PubChem (CID 146427688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).