ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide

C19H40IN3O3 — CID 111709892

IUPACethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCCCCCC(=O)OCC.I
InChIInChI=1S/C19H39N3O3.HI/c1-7-20-18(22-15-16(24-6)19(3,4)5)21-14-12-10-9-11-13-17(23)25-8-2;/h16H,7-15H2,1-6H3,(H2,20,21,22);1H
InChIKeyJDJOEXHBNNNZII-UHFFFAOYSA-N
MW485.45 g/mol
LogP3.73
Rot. Bonds12

About ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide

ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111709892) has the molecular formula C19H40IN3O3 and a molecular weight of 485.45 g/mol. Its IUPAC name is ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111709892
Molecular FormulaC19H40IN3O3
Molecular Weight485.45 g/mol
Exact Mass485.21
IUPAC Nameethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCCCCCC(=O)OCC.I
InChIInChI=1S/C19H39N3O3.HI/c1-7-20-18(22-15-16(24-6)19(3,4)5)21-14-12-10-9-11-13-17(23)25-8-2;/h16H,7-15H2,1-6H3,(H2,20,21,22);1H
InChIKeyJDJOEXHBNNNZII-UHFFFAOYSA-N
XLogP3.73
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 53.73
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111180716
ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate
CID 111710307
N-[2-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111709932
ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111714663
ethyl 4-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]butanoate
CID 111607873
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111709900
ethyl 7-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111002722
ethyl 7-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]heptanoate
CID 111655692
ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111701787
ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111606744
ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 111183702
N-benzyl-3-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111710994

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide (CID 111709892) is ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide is CCN/C(=N\CC(OC)C(C)(C)C)NCCCCCCC(=O)OCC.I.
What is the InChIKey of ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is JDJOEXHBNNNZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N3O3.HI/c1-7-20-18(22-15-16(24-6)19(3,4)5)21-14-12-10-9-11-13-17(23)25-8-2;/h16H,7-15H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide?
ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 485.45 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111709892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).