methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate

C19H31N3O4 — CID 111574187

IUPACmethyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
SMILESCCOc1cc(CCCN/C(=N/C)NCC(C)C(=O)OC)ccc1OC
InChIInChI=1S/C19H31N3O4/c1-6-26-17-12-15(9-10-16(17)24-4)8-7-11-21-19(20-3)22-13-14(2)18(23)25-5/h9-10,12,14H,6-8,11,13H2,1-5H3,(H2,20,21,22)
InChIKeyKYJGBYBJEPKZEZ-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.00
Rot. Bonds10

About methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate

methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate (PubChem CID 111574187) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
PubChem CID111574187
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Namemethyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
SMILESCCOc1cc(CCCN/C(=N/C)NCC(C)C(=O)OC)ccc1OC
InChIInChI=1S/C19H31N3O4/c1-6-26-17-12-15(9-10-16(17)24-4)8-7-11-21-19(20-3)22-13-14(2)18(23)25-5/h9-10,12,14H,6-8,11,13H2,1-5H3,(H2,20,21,22)
InChIKeyKYJGBYBJEPKZEZ-UHFFFAOYSA-N
XLogP2.00
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.00
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

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111574185
tert-butyl N-[3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111573976
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111574672
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111574924
1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985933
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111574220
N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111573992
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111575031
N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111574679
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111574529
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111574911

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate (CID 111574187) is methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate is CCOc1cc(CCCN/C(=N/C)NCC(C)C(=O)OC)ccc1OC.
What is the InChIKey of methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The InChIKey is KYJGBYBJEPKZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-6-26-17-12-15(9-10-16(17)24-4)8-7-11-21-19(20-3)22-13-14(2)18(23)25-5/h9-10,12,14H,6-8,11,13H2,1-5H3,(H2,20,21,22).
What are the key properties of methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate has a molecular weight of 365.47 g/mol, XLogP of 2.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 111574187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).