N-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide

C16H24FN3O — CID 138982128

IUPACN-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(F)cc1)NC(C)(C)C
InChIInChI=1S/C16H24FN3O/c1-15(2,3)19-14(20-16(4,5)6)18-13(21)11-7-9-12(17)10-8-11/h7-10H,1-6H3,(H2,18,19,20,21)
InChIKeyYGQNCCZRGKCGDT-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.10
Rot. Bonds1

About N-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide

N-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide (PubChem CID 138982128) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is N-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide
PubChem CID138982128
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC NameN-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(F)cc1)NC(C)(C)C
InChIInChI=1S/C16H24FN3O/c1-15(2,3)19-14(20-16(4,5)6)18-13(21)11-7-9-12(17)10-8-11/h7-10H,1-6H3,(H2,18,19,20,21)
InChIKeyYGQNCCZRGKCGDT-UHFFFAOYSA-N
XLogP3.10
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide?
The IUPAC name of N-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide (CID 138982128) is N-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide.
What is the SMILES notation for N-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide?
The canonical SMILES for N-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide is CC(C)(C)/N=C(/NC(=O)c1ccc(F)cc1)NC(C)(C)C.
What is the InChIKey of N-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide?
The InChIKey is YGQNCCZRGKCGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-15(2,3)19-14(20-16(4,5)6)18-13(21)11-7-9-12(17)10-8-11/h7-10H,1-6H3,(H2,18,19,20,21).
What are the key properties of N-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide?
N-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide has a molecular weight of 293.39 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N,N'-ditert-butylcarbamimidoyl)-4-fluorobenzamide is sourced from PubChem (CID 138982128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).