N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C20H33IN4OS — CID 111637285

IUPACN-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CC1(c2cccs2)CCCCC1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C20H32N4OS.HI/c1-2-21-19(23-13-12-22-18(25)16-8-9-16)24-15-20(10-4-3-5-11-20)17-7-6-14-26-17;/h6-7,14,16H,2-5,8-13,15H2,1H3,(H,22,25)(H2,21,23,24);1H
InChIKeyUMPYFLQSMNPTNE-UHFFFAOYSA-N
MW504.48 g/mol
LogP3.65
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111637285) has the molecular formula C20H33IN4OS and a molecular weight of 504.48 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111637285
Molecular FormulaC20H33IN4OS
Molecular Weight504.48 g/mol
Exact Mass504.14
IUPAC NameN-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CC1(c2cccs2)CCCCC1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C20H32N4OS.HI/c1-2-21-19(23-13-12-22-18(25)16-8-9-16)24-15-20(10-4-3-5-11-20)17-7-6-14-26-17;/h6-7,14,16H,2-5,8-13,15H2,1H3,(H,22,25)(H2,21,23,24);1H
InChIKeyUMPYFLQSMNPTNE-UHFFFAOYSA-N
XLogP3.65
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 53.65
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

1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637267
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637231
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637183
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
CID 111637114
N-ethyl-2-[[ethylamino-[(1-thiophen-2-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111637219
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111011780
N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111572637
1-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111637218
N-[3-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111927090
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111666057
N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927221
N-[2-[[N-ethyl-N'-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111666058

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111637285) is N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CC1(c2cccs2)CCCCC1)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is UMPYFLQSMNPTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS.HI/c1-2-21-19(23-13-12-22-18(25)16-8-9-16)24-15-20(10-4-3-5-11-20)17-7-6-14-26-17;/h6-7,14,16H,2-5,8-13,15H2,1H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 504.48 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111637285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).