N,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

C20H33IN4OS — CID 111530004

IUPACN,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N\C)NC2CCC(SC)C2)cc1.I
InChIInChI=1S/C20H32N4OS.HI/c1-5-24(6-2)19(25)16-9-7-15(8-10-16)14-22-20(21-3)23-17-11-12-18(13-17)26-4;/h7-10,17-18H,5-6,11-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyQHVZOFRDPSZZHK-UHFFFAOYSA-N
MW504.48 g/mol
LogP3.74
Rot. Bonds7

About N,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide

N,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111530004) has the molecular formula C20H33IN4OS and a molecular weight of 504.48 g/mol. Its IUPAC name is N,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111530004
Molecular FormulaC20H33IN4OS
Molecular Weight504.48 g/mol
Exact Mass504.14
IUPAC NameN,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N\C)NC2CCC(SC)C2)cc1.I
InChIInChI=1S/C20H32N4OS.HI/c1-5-24(6-2)19(25)16-9-7-15(8-10-16)14-22-20(21-3)23-17-11-12-18(13-17)26-4;/h7-10,17-18H,5-6,11-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyQHVZOFRDPSZZHK-UHFFFAOYSA-N
XLogP3.74
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
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

1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528756
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529133
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528860
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528570
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111529225
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530029
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529034
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111528923
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111527920
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111528640
N,N-diethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111924161
N,N-diethyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979598

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111530004) is N,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCN(CC)C(=O)c1ccc(CN/C(=N\C)NC2CCC(SC)C2)cc1.I.
What is the InChIKey of N,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is QHVZOFRDPSZZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS.HI/c1-5-24(6-2)19(25)16-9-7-15(8-10-16)14-22-20(21-3)23-17-11-12-18(13-17)26-4;/h7-10,17-18H,5-6,11-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of N,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 504.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111530004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).