2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

C21H41IN4O3 — CID 111645913

IUPAC2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCNC(=O)CC1CCCCC1.I
InChIInChI=1S/C21H40N4O3.HI/c1-2-22-21(24-10-6-13-27-16-19-9-14-28-17-19)25-12-11-23-20(26)15-18-7-4-3-5-8-18;/h18-19H,2-17H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyLGVWWPDMHQDTBP-UHFFFAOYSA-N
MW524.49 g/mol
LogP2.69
Rot. Bonds12

About 2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111645913) has the molecular formula C21H41IN4O3 and a molecular weight of 524.49 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111645913
Molecular FormulaC21H41IN4O3
Molecular Weight524.49 g/mol
Exact Mass524.22
IUPAC Name2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCNC(=O)CC1CCCCC1.I
InChIInChI=1S/C21H40N4O3.HI/c1-2-22-21(24-10-6-13-27-16-19-9-14-28-17-19)25-12-11-23-20(26)15-18-7-4-3-5-8-18;/h18-19H,2-17H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyLGVWWPDMHQDTBP-UHFFFAOYSA-N
XLogP2.69
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 52.69
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

2-cyclopentyl-N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111391980
2-cyclopentyl-N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111391981
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645470
1-ethyl-3-hexyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645451
2-cyclopentyl-N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]acetamide
CID 110975345
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111646797
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111152339
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-2-cyclohexylacetamide
CID 111150491
2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 110941327
N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111643509
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645976
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111646457

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of 2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111645913) is 2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for 2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for 2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\CCCOCC1CCOC1)NCCNC(=O)CC1CCCCC1.I.
What is the InChIKey of 2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is LGVWWPDMHQDTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3.HI/c1-2-22-21(24-10-6-13-27-16-19-9-14-28-17-19)25-12-11-23-20(26)15-18-7-4-3-5-8-18;/h18-19H,2-17H2,1H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of 2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 524.49 g/mol, XLogP of 2.69, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111645913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).