N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide

C23H37IN4O2S — CID 109437546

IUPACN-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cccc(NC(=O)C3CCCC3)c2)C1.I
InChIInChI=1S/C23H36N4O2S.HI/c1-3-30(29)21-13-7-12-20(15-21)27-23(24-2)25-16-17-8-6-11-19(14-17)26-22(28)18-9-4-5-10-18;/h6,8,11,14,18,20-21H,3-5,7,9-10,12-13,15-16H2,1-2H3,(H,26,28)(H2,24,25,27);1H
InChIKeyQRAVDKMGILVSGA-UHFFFAOYSA-N
MW560.55 g/mol
LogP4.18
Rot. Bonds7

About N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide

N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (PubChem CID 109437546) has the molecular formula C23H37IN4O2S and a molecular weight of 560.55 g/mol. Its IUPAC name is N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
PubChem CID109437546
Molecular FormulaC23H37IN4O2S
Molecular Weight560.55 g/mol
Exact Mass560.17
IUPAC NameN-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cccc(NC(=O)C3CCCC3)c2)C1.I
InChIInChI=1S/C23H36N4O2S.HI/c1-3-30(29)21-13-7-12-20(15-21)27-23(24-2)25-16-17-8-6-11-19(14-17)26-22(28)18-9-4-5-10-18;/h6,8,11,14,18,20-21H,3-5,7,9-10,12-13,15-16H2,1-2H3,(H,26,28)(H2,24,25,27);1H
InChIKeyQRAVDKMGILVSGA-UHFFFAOYSA-N
XLogP4.18
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 109436847
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 109438384
2-(dimethylamino)-N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109439054
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 109437578
3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 109440751
N-cyclopropyl-2-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 109438365
N-[3-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111142616
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109438394
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109438441
N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111020019
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
N-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 75369581

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide (CID 109437546) is N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCc2cccc(NC(=O)C3CCCC3)c2)C1.I.
What is the InChIKey of N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
The InChIKey is QRAVDKMGILVSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2S.HI/c1-3-30(29)21-13-7-12-20(15-21)27-23(24-2)25-16-17-8-6-11-19(14-17)26-22(28)18-9-4-5-10-18;/h6,8,11,14,18,20-21H,3-5,7,9-10,12-13,15-16H2,1-2H3,(H,26,28)(H2,24,25,27);1H.
What are the key properties of N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide?
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide has a molecular weight of 560.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide is sourced from PubChem (CID 109437546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).