methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate

C18H29N3O4 — CID 109461516

IUPACmethyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C18H29N3O4/c1-19-18(20-11-5-4-10-17(22)24-3)21-15-8-6-9-16(14-15)25-13-7-12-23-2/h6,8-9,14H,4-5,7,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyURKCEKJKDSVRIZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.43
Rot. Bonds11

About methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate

methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate (PubChem CID 109461516) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
PubChem CID109461516
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Namemethyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C18H29N3O4/c1-19-18(20-11-5-4-10-17(22)24-3)21-15-8-6-9-16(14-15)25-13-7-12-23-2/h6,8-9,14H,4-5,7,10-13H2,1-3H3,(H2,19,20,21)
InChIKeyURKCEKJKDSVRIZ-UHFFFAOYSA-N
XLogP2.43
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate with MolForge

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Related Compounds

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 109461092
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109461091
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109462425
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 109461742
4-methoxy-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109461855
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
N-cyclohexyl-3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 109460342
tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide
CID 109460295
2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 109460435

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate (CID 109461516) is methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate is C/N=C(\NCCCCC(=O)OC)Nc1cccc(OCCCOC)c1.
What is the InChIKey of methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate?
The InChIKey is URKCEKJKDSVRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-19-18(20-11-5-4-10-17(22)24-3)21-15-8-6-9-16(14-15)25-13-7-12-23-2/h6,8-9,14H,4-5,7,10-13H2,1-3H3,(H2,19,20,21).
What are the key properties of methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate?
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate has a molecular weight of 351.45 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate is sourced from PubChem (CID 109461516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).