methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate

C19H31N3O4 — CID 111215231

IUPACmethyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
SMILESC/N=C(\NCCCCCC(=O)OC)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H31N3O4/c1-20-19(21-12-7-5-6-8-18(23)26-4)22-13-11-15-9-10-16(24-2)17(14-15)25-3/h9-10,14H,5-8,11-13H2,1-4H3,(H2,20,21,22)
InChIKeyLFDXBBCEIWLWAU-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.14
Rot. Bonds11

About methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate

methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate (PubChem CID 111215231) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
PubChem CID111215231
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Namemethyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
SMILESC/N=C(\NCCCCCC(=O)OC)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H31N3O4/c1-20-19(21-12-7-5-6-8-18(23)26-4)22-13-11-15-9-10-16(24-2)17(14-15)25-3/h9-10,14H,5-8,11-13H2,1-4H3,(H2,20,21,22)
InChIKeyLFDXBBCEIWLWAU-UHFFFAOYSA-N
XLogP2.14
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.14
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'}

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Related Compounds

methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111589267
ethyl 4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111213110
methyl 7-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111357706
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
methyl 6-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111380111
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111201051
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111228743
methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111892208
N-cyclopropyl-4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111213558
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111214321
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate (CID 111215231) is methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate is C/N=C(\NCCCCCC(=O)OC)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate?
The InChIKey is LFDXBBCEIWLWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-20-19(21-12-7-5-6-8-18(23)26-4)22-13-11-15-9-10-16(24-2)17(14-15)25-3/h9-10,14H,5-8,11-13H2,1-4H3,(H2,20,21,22).
What are the key properties of methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate?
methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate has a molecular weight of 365.47 g/mol, XLogP of 2.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate is sourced from PubChem (CID 111215231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).