3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

C16H29IN4O2S — CID 75423246

IUPAC3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCOCC/N=C(\NCCC(=O)NC(C)C)NCCc1cccs1.I
InChIInChI=1S/C16H28N4O2S.HI/c1-13(2)20-15(21)7-9-18-16(19-10-11-22-3)17-8-6-14-5-4-12-23-14;/h4-5,12-13H,6-11H2,1-3H3,(H,20,21)(H2,17,18,19);1H
InChIKeyIGCVXRLMPRUHAD-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.00
Rot. Bonds10

About 3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 75423246) has the molecular formula C16H29IN4O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID75423246
Molecular FormulaC16H29IN4O2S
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCOCC/N=C(\NCCC(=O)NC(C)C)NCCc1cccs1.I
InChIInChI=1S/C16H28N4O2S.HI/c1-13(2)20-15(21)7-9-18-16(19-10-11-22-3)17-8-6-14-5-4-12-23-14;/h4-5,12-13H,6-11H2,1-3H3,(H,20,21)(H2,17,18,19);1H
InChIKeyIGCVXRLMPRUHAD-UHFFFAOYSA-N
XLogP2.00
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.00
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

3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111348848
1-ethyl-2-(5-methoxypentyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111351434
2-[[(2-methoxyethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491566
1-[2-(furan-2-yl)ethyl]-2-(3-methoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111494527
1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349511
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]azanium
CID 8913853
2-[3-(2-methoxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861645
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methoxyethoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861636
methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111861648
2-(2-methoxyethylamino)-N-(2-thiophen-2-ylethyl)acetamide;hydrochloride
CID 119687947
N-(1-methoxypropan-2-yl)-4-thiophen-2-ylbutanamide
CID 78785345

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 75423246) is 3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is COCC/N=C(\NCCC(=O)NC(C)C)NCCc1cccs1.I.
What is the InChIKey of 3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is IGCVXRLMPRUHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.HI/c1-13(2)20-15(21)7-9-18-16(19-10-11-22-3)17-8-6-14-5-4-12-23-14;/h4-5,12-13H,6-11H2,1-3H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of 3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 468.41 g/mol, XLogP of 2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-(2-methoxyethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 75423246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).