propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate

C18H29N3O3 — CID 111588963

IUPACpropan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC(C)C)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C18H29N3O3/c1-13(2)24-17(22)9-11-21-18(19-4)20-10-8-15-7-6-14(3)16(12-15)23-5/h6-7,12-13H,8-11H2,1-5H3,(H2,19,20,21)
InChIKeyYINRJTBENZJAET-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.05
Rot. Bonds8

About propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate

propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate (PubChem CID 111588963) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
PubChem CID111588963
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namepropan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC(C)C)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C18H29N3O3/c1-13(2)24-17(22)9-11-21-18(19-4)20-10-8-15-7-6-14(3)16(12-15)23-5/h6-7,12-13H,8-11H2,1-5H3,(H2,19,20,21)
InChIKeyYINRJTBENZJAET-UHFFFAOYSA-N
XLogP2.05
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111589396
methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111589267
propan-2-yl 3-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111648953
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
propan-2-yl 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111562766
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111589282
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111243500
N-cyclohexyl-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111589795
propan-2-yl 2-(3-methoxy-4-methylphenyl)acetate
CID 112723040
2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111588914

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate (CID 111588963) is propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC(C)C)NCCc1ccc(C)c(OC)c1.
What is the InChIKey of propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The InChIKey is YINRJTBENZJAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-13(2)24-17(22)9-11-21-18(19-4)20-10-8-15-7-6-14(3)16(12-15)23-5/h6-7,12-13H,8-11H2,1-5H3,(H2,19,20,21).
What are the key properties of propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate has a molecular weight of 335.45 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate is sourced from PubChem (CID 111588963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).