methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate

C19H30FN3O3 — CID 111681436

IUPACmethyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate
SMILESC/N=C(\NCCCCCCC(=O)OC)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C19H30FN3O3/c1-15(26-17-10-8-9-16(20)13-17)14-23-19(21-2)22-12-7-5-4-6-11-18(24)25-3/h8-10,13,15H,4-7,11-12,14H2,1-3H3,(H2,21,22,23)
InChIKeyWDDIAAJCEGRBOI-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.88
Rot. Bonds11

About methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate

methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate (PubChem CID 111681436) has the molecular formula C19H30FN3O3 and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate
PubChem CID111681436
Molecular FormulaC19H30FN3O3
Molecular Weight367.47 g/mol
Exact Mass367.23
IUPAC Namemethyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate
SMILESC/N=C(\NCCCCCCC(=O)OC)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C19H30FN3O3/c1-15(26-17-10-8-9-16(20)13-17)14-23-19(21-2)22-12-7-5-4-6-11-18(24)25-3/h8-10,13,15H,4-7,11-12,14H2,1-3H3,(H2,21,22,23)
InChIKeyWDDIAAJCEGRBOI-UHFFFAOYSA-N
XLogP2.88
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate with MolForge

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Related Compounds

1-[2-(3-fluorophenoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111681656
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111681420
1-[3-(dimethylamino)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681479
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111681855
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931
methyl 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111678437
tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111682008
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111681813
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004
methyl 6-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111875890
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate (CID 111681436) is methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate is C/N=C(\NCCCCCCC(=O)OC)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The InChIKey is WDDIAAJCEGRBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O3/c1-15(26-17-10-8-9-16(20)13-17)14-23-19(21-2)22-12-7-5-4-6-11-18(24)25-3/h8-10,13,15H,4-7,11-12,14H2,1-3H3,(H2,21,22,23).
What are the key properties of methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate?
methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate has a molecular weight of 367.47 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111681436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).