methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate

C18H30N4O2 — CID 111390285

IUPACmethyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
SMILESCCN(CCCN/C(=N/C)NCC(C)C(=O)OC)c1ccccc1
InChIInChI=1S/C18H30N4O2/c1-5-22(16-10-7-6-8-11-16)13-9-12-20-18(19-3)21-14-15(2)17(23)24-4/h6-8,10-11,15H,5,9,12-14H2,1-4H3,(H2,19,20,21)
InChIKeyUJEBXEJQVWDGDO-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.88
Rot. Bonds9

About methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate

methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate (PubChem CID 111390285) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
PubChem CID111390285
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Namemethyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
SMILESCCN(CCCN/C(=N/C)NCC(C)C(=O)OC)c1ccccc1
InChIInChI=1S/C18H30N4O2/c1-5-22(16-10-7-6-8-11-16)13-9-12-20-18(19-3)21-14-15(2)17(23)24-4/h6-8,10-11,15H,5,9,12-14H2,1-4H3,(H2,19,20,21)
InChIKeyUJEBXEJQVWDGDO-UHFFFAOYSA-N
XLogP1.88
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.88
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

N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942288
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111389929
methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111390152
methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate
CID 111418383
3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111390255
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111390073
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111390055
methyl 2-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111135278
1-[3-(N-ethylanilino)propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111389852

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate (CID 111390285) is methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate is CCN(CCCN/C(=N/C)NCC(C)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
The InChIKey is UJEBXEJQVWDGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-5-22(16-10-7-6-8-11-16)13-9-12-20-18(19-3)21-14-15(2)17(23)24-4/h6-8,10-11,15H,5,9,12-14H2,1-4H3,(H2,19,20,21).
What are the key properties of methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate?
methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate has a molecular weight of 334.46 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 111390285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).