ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

C18H30IN3O4 — CID 111679511

IUPACethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C18H29N3O4.HI/c1-5-24-17(22)10-7-11-20-18(19-3)21-13-14(2)25-16-9-6-8-15(12-16)23-4;/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyXOLIQTGCKFTCRE-UHFFFAOYSA-N
MW479.36 g/mol
LogP2.59
Rot. Bonds10

About ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 111679511) has the molecular formula C18H30IN3O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
PubChem CID111679511
Molecular FormulaC18H30IN3O4
Molecular Weight479.36 g/mol
Exact Mass479.13
IUPAC Nameethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C18H29N3O4.HI/c1-5-24-17(22)10-7-11-20-18(19-3)21-13-14(2)25-16-9-6-8-15(12-16)23-4;/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyXOLIQTGCKFTCRE-UHFFFAOYSA-N
XLogP2.59
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 52.59
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679689
3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111679911
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494985
1-[2-(3-methoxyphenoxy)propyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111678891
1-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679931
methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111681436
ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
CID 111342173
1-[2-(3-methoxyphenoxy)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111679702
N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111679982
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111679503
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111680055
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679477

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (CID 111679511) is ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is CCOC(=O)CCCN/C(=N\C)NCC(C)Oc1cccc(OC)c1.I.
What is the InChIKey of ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is XOLIQTGCKFTCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4.HI/c1-5-24-17(22)10-7-11-20-18(19-3)21-13-14(2)25-16-9-6-8-15(12-16)23-4;/h6,8-9,12,14H,5,7,10-11,13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 479.36 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 111679511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).