N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide

C19H31FN4O2 — CID 109476113

IUPACN-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide
SMILESCCNC(=O)C(C)(C)CN/C(=N\C)NCC(CC)Oc1cccc(F)c1
InChIInChI=1S/C19H31FN4O2/c1-6-15(26-16-10-8-9-14(20)11-16)12-23-18(21-5)24-13-19(3,4)17(25)22-7-2/h8-11,15H,6-7,12-13H2,1-5H3,(H,22,25)(H2,21,23,24)
InChIKeyRXQHWYXHZUUHTG-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.31
Rot. Bonds9

About N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide

N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide (PubChem CID 109476113) has the molecular formula C19H31FN4O2 and a molecular weight of 366.48 g/mol. Its IUPAC name is N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide
PubChem CID109476113
Molecular FormulaC19H31FN4O2
Molecular Weight366.48 g/mol
Exact Mass366.24
IUPAC NameN-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide
SMILESCCNC(=O)C(C)(C)CN/C(=N\C)NCC(CC)Oc1cccc(F)c1
InChIInChI=1S/C19H31FN4O2/c1-6-15(26-16-10-8-9-14(20)11-16)12-23-18(21-5)24-13-19(3,4)17(25)22-7-2/h8-11,15H,6-7,12-13H2,1-5H3,(H,22,25)(H2,21,23,24)
InChIKeyRXQHWYXHZUUHTG-UHFFFAOYSA-N
XLogP2.31
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109475503
N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 109476115
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109475841
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948
1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 109475875
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109475442
2-fluoro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475813

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide?
The IUPAC name of N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide (CID 109476113) is N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide.
What is the SMILES notation for N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide?
The canonical SMILES for N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide is CCNC(=O)C(C)(C)CN/C(=N\C)NCC(CC)Oc1cccc(F)c1.
What is the InChIKey of N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide?
The InChIKey is RXQHWYXHZUUHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O2/c1-6-15(26-16-10-8-9-14(20)11-16)12-23-18(21-5)24-13-19(3,4)17(25)22-7-2/h8-11,15H,6-7,12-13H2,1-5H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide?
N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide has a molecular weight of 366.48 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 109476113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).