ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide

C18H30IN3O4 — CID 111202317

IUPACethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCC(=O)OCC.I
InChIInChI=1S/C18H29N3O4.HI/c1-5-19-18(20-11-7-8-17(22)25-6-2)21-13-14-9-10-15(23-3)16(12-14)24-4;/h9-10,12H,5-8,11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyIPNWQYHUQRQNIW-UHFFFAOYSA-N
MW479.36 g/mol
LogP2.72
Rot. Bonds10

About ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide

ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 111202317) has the molecular formula C18H30IN3O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide
PubChem CID111202317
Molecular FormulaC18H30IN3O4
Molecular Weight479.36 g/mol
Exact Mass479.13
IUPAC Nameethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCC(=O)OCC.I
InChIInChI=1S/C18H29N3O4.HI/c1-5-19-18(20-11-7-8-17(22)25-6-2)21-13-14-9-10-15(23-3)16(12-14)24-4;/h9-10,12H,5-8,11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyIPNWQYHUQRQNIW-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
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

methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111201051
ethyl 4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111183903
ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate
CID 111847049
ethyl 4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111213110
ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 111183702
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111200520
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111201244
ethyl 7-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111215738
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
2-[(3,4-dimethoxyphenyl)methyl]-1-[7-(dimethylamino)heptyl]-3-ethylguanidine
CID 111202848

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide (CID 111202317) is ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCC(=O)OCC.I.
What is the InChIKey of ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is IPNWQYHUQRQNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4.HI/c1-5-19-18(20-11-7-8-17(22)25-6-2)21-13-14-9-10-15(23-3)16(12-14)24-4;/h9-10,12H,5-8,11,13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide?
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 479.36 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 111202317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).