ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate

C19H30FN3O2 — CID 111396415

IUPACethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCCc1cccc(F)c1
InChIInChI=1S/C19H30FN3O2/c1-3-25-18(24)11-6-4-5-7-13-22-19(21-2)23-14-12-16-9-8-10-17(20)15-16/h8-10,15H,3-7,11-14H2,1-2H3,(H2,21,22,23)
InChIKeySULAJVHJOBZKBJ-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.05
Rot. Bonds11

About ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate

ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate (PubChem CID 111396415) has the molecular formula C19H30FN3O2 and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
PubChem CID111396415
Molecular FormulaC19H30FN3O2
Molecular Weight351.47 g/mol
Exact Mass351.23
IUPAC Nameethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCCc1cccc(F)c1
InChIInChI=1S/C19H30FN3O2/c1-3-25-18(24)11-6-4-5-7-13-22-19(21-2)23-14-12-16-9-8-10-17(20)15-16/h8-10,15H,3-7,11-14H2,1-2H3,(H2,21,22,23)
InChIKeySULAJVHJOBZKBJ-UHFFFAOYSA-N
XLogP3.05
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.05
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

ethyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111394757
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
CID 111135947
ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 111901233
methyl 6-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111875890
cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111832021
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738
methyl 7-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111357706
tert-butyl N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111394726
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111559094
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111264730
ethyl 4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111213110

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The IUPAC name of ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate (CID 111396415) is ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate is CCOC(=O)CCCCCCN/C(=N\C)NCCc1cccc(F)c1.
What is the InChIKey of ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The InChIKey is SULAJVHJOBZKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O2/c1-3-25-18(24)11-6-4-5-7-13-22-19(21-2)23-14-12-16-9-8-10-17(20)15-16/h8-10,15H,3-7,11-14H2,1-2H3,(H2,21,22,23).
What are the key properties of ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate?
ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate has a molecular weight of 351.47 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111396415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).