N-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide

C18H27FN4O — CID 111378710

IUPACN-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide
SMILESC/N=C(/NC1CC1c1ccccc1F)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C18H27FN4O/c1-18(2,3)22-16(24)11-23(5)17(20-4)21-15-10-13(15)12-8-6-7-9-14(12)19/h6-9,13,15H,10-11H2,1-5H3,(H,20,21)(H,22,24)
InChIKeyVYINWGXUTMAJHJ-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.10
Rot. Bonds4

About N-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide

N-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide (PubChem CID 111378710) has the molecular formula C18H27FN4O and a molecular weight of 334.44 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide
PubChem CID111378710
Molecular FormulaC18H27FN4O
Molecular Weight334.44 g/mol
Exact Mass334.22
IUPAC NameN-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide
SMILESC/N=C(/NC1CC1c1ccccc1F)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C18H27FN4O/c1-18(2,3)22-16(24)11-23(5)17(20-4)21-15-10-13(15)12-8-6-7-9-14(12)19/h6-9,13,15H,10-11H2,1-5H3,(H,20,21)(H,22,24)
InChIKeyVYINWGXUTMAJHJ-UHFFFAOYSA-N
XLogP2.10
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.10
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-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide (CID 111378710) is N-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide is C/N=C(/NC1CC1c1ccccc1F)N(C)CC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide?
The InChIKey is VYINWGXUTMAJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O/c1-18(2,3)22-16(24)11-23(5)17(20-4)21-15-10-13(15)12-8-6-7-9-14(12)19/h6-9,13,15H,10-11H2,1-5H3,(H,20,21)(H,22,24).
What are the key properties of N-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide?
N-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide has a molecular weight of 334.44 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[2-(2-fluorophenyl)cyclopropyl]-N'-methylcarbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111378710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).