N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

C16H35IN4O2 — CID 111712788

IUPACN-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCNC(=O)C(C)C.I
InChIInChI=1S/C16H34N4O2.HI/c1-5-7-14(8-11-21)12-20-16(17-6-2)19-10-9-18-15(22)13(3)4;/h13-14,21H,5-12H2,1-4H3,(H,18,22)(H2,17,19,20);1H
InChIKeyYAIISPARYNCTRA-UHFFFAOYSA-N
MW442.39 g/mol
LogP1.73
Rot. Bonds11

About N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111712788) has the molecular formula C16H35IN4O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111712788
Molecular FormulaC16H35IN4O2
Molecular Weight442.39 g/mol
Exact Mass442.18
IUPAC NameN-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCNC(=O)C(C)C.I
InChIInChI=1S/C16H34N4O2.HI/c1-5-7-14(8-11-21)12-20-16(17-6-2)19-10-9-18-15(22)13(3)4;/h13-14,21H,5-12H2,1-4H3,(H,18,22)(H2,17,19,20);1H
InChIKeyYAIISPARYNCTRA-UHFFFAOYSA-N
XLogP1.73
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111715245
3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111711938
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111712737
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111712226
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111712006
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111712426
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111713151
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548324
1-[2-(diethylamino)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712873
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111711882
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine
CID 111548591
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(5-methylhexan-2-yl)guanidine
CID 111789858

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111712788) is N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCNC(=O)C(C)C.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is YAIISPARYNCTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2.HI/c1-5-7-14(8-11-21)12-20-16(17-6-2)19-10-9-18-15(22)13(3)4;/h13-14,21H,5-12H2,1-4H3,(H,18,22)(H2,17,19,20);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 442.39 g/mol, XLogP of 1.73, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111712788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).