methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate

C20H33N3O3 — CID 111589267

IUPACmethyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
SMILESC/N=C(\NCCCCCCC(=O)OC)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C20H33N3O3/c1-16-10-11-17(15-18(16)25-3)12-14-23-20(21-2)22-13-8-6-5-7-9-19(24)26-4/h10-11,15H,5-9,12-14H2,1-4H3,(H2,21,22,23)
InChIKeyIBXYRRFTKLQMAY-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.83
Rot. Bonds11

About methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate

methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate (PubChem CID 111589267) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
PubChem CID111589267
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Namemethyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
SMILESC/N=C(\NCCCCCCC(=O)OC)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C20H33N3O3/c1-16-10-11-17(15-18(16)25-3)12-14-23-20(21-2)22-13-8-6-5-7-9-19(24)26-4/h10-11,15H,5-9,12-14H2,1-4H3,(H2,21,22,23)
InChIKeyIBXYRRFTKLQMAY-UHFFFAOYSA-N
XLogP2.83
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.83
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'}

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Related Compounds

methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111215231
methyl 7-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111357706
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111588963
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111589868
ethyl 4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111213110
1-[4-(diethylamino)butyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589021
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
methyl 6-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111380111
N-cyclopropyl-4-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111588966
3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111589396

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate (CID 111589267) is methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate is C/N=C(\NCCCCCCC(=O)OC)NCCc1ccc(C)c(OC)c1.
What is the InChIKey of methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The InChIKey is IBXYRRFTKLQMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-16-10-11-17(15-18(16)25-3)12-14-23-20(21-2)22-13-8-6-5-7-9-19(24)26-4/h10-11,15H,5-9,12-14H2,1-4H3,(H2,21,22,23).
What are the key properties of methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate?
methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate has a molecular weight of 363.50 g/mol, XLogP of 2.83, 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-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111589267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).