3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

C18H29FN4O2 — CID 109476179

IUPAC3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCC(CN/C(=N/C)NCCC(=O)NC(C)C)Oc1cccc(F)c1
InChIInChI=1S/C18H29FN4O2/c1-5-15(25-16-8-6-7-14(19)11-16)12-22-18(20-4)21-10-9-17(24)23-13(2)3/h6-8,11,13,15H,5,9-10,12H2,1-4H3,(H,23,24)(H2,20,21,22)
InChIKeyXWLQTTTVZNOABC-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.06
Rot. Bonds9

About 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 109476179) has the molecular formula C18H29FN4O2 and a molecular weight of 352.45 g/mol. Its IUPAC name is 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID109476179
Molecular FormulaC18H29FN4O2
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC Name3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCC(CN/C(=N/C)NCCC(=O)NC(C)C)Oc1cccc(F)c1
InChIInChI=1S/C18H29FN4O2/c1-5-15(25-16-8-6-7-14(19)11-16)12-22-18(20-4)21-10-9-17(24)23-13(2)3/h6-8,11,13,15H,5,9-10,12H2,1-4H3,(H,23,24)(H2,20,21,22)
InChIKeyXWLQTTTVZNOABC-UHFFFAOYSA-N
XLogP2.06
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.06
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

3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109475442
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 109475875
2-fluoro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475813
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 109475797
2-chloro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475623
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111394779

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 109476179) is 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is CCC(CN/C(=N/C)NCCC(=O)NC(C)C)Oc1cccc(F)c1.
What is the InChIKey of 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is XWLQTTTVZNOABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2/c1-5-15(25-16-8-6-7-14(19)11-16)12-22-18(20-4)21-10-9-17(24)23-13(2)3/h6-8,11,13,15H,5,9-10,12H2,1-4H3,(H,23,24)(H2,20,21,22).
What are the key properties of 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 352.45 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 109476179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).