N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

C17H31IN4O2S — CID 109419311

IUPACN-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCC(=O)NC(C)CC.I
InChIInChI=1S/C17H30N4O2S.HI/c1-5-13(3)21-15(22)9-10-19-16(18-6-2)20-12-17(4,23)14-8-7-11-24-14;/h7-8,11,13,23H,5-6,9-10,12H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyXEKXAGMEVQLXRY-UHFFFAOYSA-N
MW482.43 g/mol
LogP2.43
Rot. Bonds9

About N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 109419311) has the molecular formula C17H31IN4O2S and a molecular weight of 482.43 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID109419311
Molecular FormulaC17H31IN4O2S
Molecular Weight482.43 g/mol
Exact Mass482.12
IUPAC NameN-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCC(=O)NC(C)CC.I
InChIInChI=1S/C17H30N4O2S.HI/c1-5-13(3)21-15(22)9-10-19-16(18-6-2)20-12-17(4,23)14-8-7-11-24-14;/h7-8,11,13,23H,5-6,9-10,12H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyXEKXAGMEVQLXRY-UHFFFAOYSA-N
XLogP2.43
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-butan-2-yl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
CID 111582014
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419382
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 109420187
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109420195
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
CID 109419542
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 109419618
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 109420090
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418706
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420474

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 109419311) is N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NCCC(=O)NC(C)CC.I.
What is the InChIKey of N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is XEKXAGMEVQLXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S.HI/c1-5-13(3)21-15(22)9-10-19-16(18-6-2)20-12-17(4,23)14-8-7-11-24-14;/h7-8,11,13,23H,5-6,9-10,12H2,1-4H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 482.43 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109419311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).