3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide

C16H26N4O3 — CID 111410277

IUPAC3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCCC(=O)N(C)C
InChIInChI=1S/C16H26N4O3/c1-17-16(18-10-9-15(21)20(2)3)19-11-12-23-14-7-5-13(22-4)6-8-14/h5-8H,9-12H2,1-4H3,(H2,17,18,19)
InChIKeyZHCFZEXWJWNORY-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.72
Rot. Bonds8

About 3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide

3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide (PubChem CID 111410277) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
PubChem CID111410277
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCCC(=O)N(C)C
InChIInChI=1S/C16H26N4O3/c1-17-16(18-10-9-15(21)20(2)3)19-11-12-23-14-7-5-13(22-4)6-8-14/h5-8H,9-12H2,1-4H3,(H2,17,18,19)
InChIKeyZHCFZEXWJWNORY-UHFFFAOYSA-N
XLogP0.72
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.72
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,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111277048
1-[3-(dimethylamino)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410081
1-(2-ethoxyethyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410220
2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501645
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111222989
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-pent-3-enylguanidine
CID 111587709
1-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569898
1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410294
1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410001
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778938
1-butyl-3-[3-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150409
2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111409987

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide (CID 111410277) is 3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide is C/N=C(/NCCOc1ccc(OC)cc1)NCCC(=O)N(C)C.
What is the InChIKey of 3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
The InChIKey is ZHCFZEXWJWNORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-17-16(18-10-9-15(21)20(2)3)19-11-12-23-14-7-5-13(22-4)6-8-14/h5-8H,9-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide?
3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide has a molecular weight of 322.41 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 111410277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).