ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide

C20H42IN3O3 — CID 111714663

IUPACethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCCCCC(=O)OCC.I
InChIInChI=1S/C20H41N3O3.HI/c1-5-21-20(23-16-18(12-14-24)15-17(3)4)22-13-10-8-7-9-11-19(25)26-6-2;/h17-18,24H,5-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyJZXDAMGUYKFSDN-UHFFFAOYSA-N
MW499.48 g/mol
LogP3.72
Rot. Bonds15

About ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide

ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111714663) has the molecular formula C20H42IN3O3 and a molecular weight of 499.48 g/mol. Its IUPAC name is ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111714663
Molecular FormulaC20H42IN3O3
Molecular Weight499.48 g/mol
Exact Mass499.23
IUPAC Nameethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCCCCC(=O)OCC.I
InChIInChI=1S/C20H41N3O3.HI/c1-5-21-20(23-16-18(12-14-24)15-17(3)4)22-13-10-8-7-9-11-19(25)26-6-2;/h17-18,24H,5-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyJZXDAMGUYKFSDN-UHFFFAOYSA-N
XLogP3.72
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 53.72
H-Bond Donors ≤ 53
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

methyl 5-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111715794
ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111180716
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111715245
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111715050
ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111709892
N-butan-2-yl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111714842
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111715051
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methoxyethyl)guanidine
CID 111544953
ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 110979264
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111715203

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide (CID 111714663) is ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide is CCN/C(=N\CC(CCO)CC(C)C)NCCCCCCC(=O)OCC.I.
What is the InChIKey of ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is JZXDAMGUYKFSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N3O3.HI/c1-5-21-20(23-16-18(12-14-24)15-17(3)4)22-13-10-8-7-9-11-19(25)26-6-2;/h17-18,24H,5-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide?
ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 499.48 g/mol, XLogP of 3.72, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111714663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).