N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C18H29FN4O2 — CID 111419461

IUPACN-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N(C)CCOc1ccccc1F
InChIInChI=1S/C18H29FN4O2/c1-18(2,3)16(24)21-10-11-22-17(20-4)23(5)12-13-25-15-9-7-6-8-14(15)19/h6-9H,10-13H2,1-5H3,(H,20,22)(H,21,24)
InChIKeyMRJQCVODOANBDM-UHFFFAOYSA-N
MW352.45 g/mol
LogP1.87
Rot. Bonds7

About N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111419461) has the molecular formula C18H29FN4O2 and a molecular weight of 352.45 g/mol. Its IUPAC name is N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111419461
Molecular FormulaC18H29FN4O2
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC NameN-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N(C)CCOc1ccccc1F
InChIInChI=1S/C18H29FN4O2/c1-18(2,3)16(24)21-10-11-22-17(20-4)23(5)12-13-25-15-9-7-6-8-14(15)19/h6-9H,10-13H2,1-5H3,(H,20,22)(H,21,24)
InChIKeyMRJQCVODOANBDM-UHFFFAOYSA-N
XLogP1.87
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[2-(2-fluorophenoxy)ethyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine
CID 111419341
N-[2-[2-(2-fluorophenoxy)ethyl-methylamino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 31665805
3-[2-(2-butoxyethoxy)ethyl]-1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethylguanidine
CID 111499815
N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111419229
N-[2-[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111419228
N-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111307634
1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111419415
3-cyclobutyl-1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 119153567
1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985196
5-(2,2-dimethylpropanoylamino)-N-[2-(2-fluorophenoxy)ethyl]-N,3-dimethylthiophene-2-carboxamide
CID 33257999
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111685041
N-[2-[[ethylamino-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111419407

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111419461) is N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is C/N=C(\NCCNC(=O)C(C)(C)C)N(C)CCOc1ccccc1F.
What is the InChIKey of N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is MRJQCVODOANBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2/c1-18(2,3)16(24)21-10-11-22-17(20-4)23(5)12-13-25-15-9-7-6-8-14(15)19/h6-9H,10-13H2,1-5H3,(H,20,22)(H,21,24).
What are the key properties of N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 352.45 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111419461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).