methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate

C16H22FN3O2 — CID 111639230

IUPACmethyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C16H22FN3O2/c1-18-15(19-9-6-14(21)22-2)20-11-16(7-8-16)12-4-3-5-13(17)10-12/h3-5,10H,6-9,11H2,1-2H3,(H2,18,19,20)
InChIKeyKRWXUQGJQCCBPX-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.59
Rot. Bonds6

About methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate

methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate (PubChem CID 111639230) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
PubChem CID111639230
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Namemethyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C16H22FN3O2/c1-18-15(19-9-6-14(21)22-2)20-11-16(7-8-16)12-4-3-5-13(17)10-12/h3-5,10H,6-9,11H2,1-2H3,(H2,18,19,20)
InChIKeyKRWXUQGJQCCBPX-UHFFFAOYSA-N
XLogP1.59
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
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-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111638323
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111638131
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638535
N-cyclohexyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111638547
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111638942
methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111640483
N-benzyl-3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111638803
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111639391
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111638310
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111638794
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111639414

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate (CID 111639230) is methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate?
The InChIKey is KRWXUQGJQCCBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-18-15(19-9-6-14(21)22-2)20-11-16(7-8-16)12-4-3-5-13(17)10-12/h3-5,10H,6-9,11H2,1-2H3,(H2,18,19,20).
What are the key properties of methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate?
methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate has a molecular weight of 307.37 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate is sourced from PubChem (CID 111639230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).