2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide

C15H23FN4O — CID 111395569

IUPAC2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NCCc1cccc(F)c1
InChIInChI=1S/C15H23FN4O/c1-3-8-18-14(21)11-20-15(17-2)19-9-7-12-5-4-6-13(16)10-12/h4-6,10H,3,7-9,11H2,1-2H3,(H,18,21)(H2,17,19,20)
InChIKeyBEWWLRLNMOMLJU-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.06
Rot. Bonds7

About 2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide

2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide (PubChem CID 111395569) has the molecular formula C15H23FN4O and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
PubChem CID111395569
Molecular FormulaC15H23FN4O
Molecular Weight294.37 g/mol
Exact Mass294.19
IUPAC Name2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN/C(=N\C)NCCc1cccc(F)c1
InChIInChI=1S/C15H23FN4O/c1-3-8-18-14(21)11-20-15(17-2)19-9-7-12-5-4-6-13(16)10-12/h4-6,10H,3,7-9,11H2,1-2H3,(H,18,21)(H2,17,19,20)
InChIKeyBEWWLRLNMOMLJU-UHFFFAOYSA-N
XLogP1.06
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.06
H-Bond Donors ≤ 53
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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Related Compounds

2-[(N'-methyl-N-propylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111226914
N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111396468
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
N-[2-(3-fluorophenyl)ethyl]-2-(methylamino)acetamide
CID 43566280
3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111394779
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111395525
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111394843
2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111149751
ethyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111394757
N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-2-phenylacetamide
CID 41365353
1-(2-ethylbutyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111778895
2-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111900589

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide?
The IUPAC name of 2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide (CID 111395569) is 2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide is CCCNC(=O)CN/C(=N\C)NCCc1cccc(F)c1.
What is the InChIKey of 2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide?
The InChIKey is BEWWLRLNMOMLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O/c1-3-8-18-14(21)11-20-15(17-2)19-9-7-12-5-4-6-13(16)10-12/h4-6,10H,3,7-9,11H2,1-2H3,(H,18,21)(H2,17,19,20).
What are the key properties of 2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide?
2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide has a molecular weight of 294.37 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide is sourced from PubChem (CID 111395569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).