2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

C19H33IN4OS — CID 111893672

IUPAC2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCCNC(=O)CC1CCCCC1.I
InChIInChI=1S/C19H32N4OS.HI/c1-3-20-19(23-14-17-15(2)9-12-25-17)22-11-10-21-18(24)13-16-7-5-4-6-8-16;/h9,12,16H,3-8,10-11,13-14H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyGKXJATIXLXYMDC-UHFFFAOYSA-N
MW492.47 g/mol
LogP3.82
Rot. Bonds8

About 2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111893672) has the molecular formula C19H33IN4OS and a molecular weight of 492.47 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111893672
Molecular FormulaC19H33IN4OS
Molecular Weight492.47 g/mol
Exact Mass492.14
IUPAC Name2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCCNC(=O)CC1CCCCC1.I
InChIInChI=1S/C19H32N4OS.HI/c1-3-20-19(23-14-17-15(2)9-12-25-17)22-11-10-21-18(24)13-16-7-5-4-6-8-16;/h9,12,16H,3-8,10-11,13-14H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyGKXJATIXLXYMDC-UHFFFAOYSA-N
XLogP3.82
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 53.82
H-Bond Donors ≤ 53
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

2-cyclohexyl-N-[2-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111898944
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111892764
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111892765
2-cyclopentyl-N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111957871
2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111351178
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111892790
methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111893901
2-cyclohexyl-N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111179117
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111893633
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894060
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893209
2-cyclopentyl-N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901973

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of 2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111893672) is 2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for 2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for 2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\Cc1sccc1C)NCCNC(=O)CC1CCCCC1.I.
What is the InChIKey of 2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is GKXJATIXLXYMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS.HI/c1-3-20-19(23-14-17-15(2)9-12-25-17)22-11-10-21-18(24)13-16-7-5-4-6-8-16;/h9,12,16H,3-8,10-11,13-14H2,1-2H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of 2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 492.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111893672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).