1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C17H28ClIN4OS — CID 111570330

IUPAC1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)s1)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C17H27ClN4OS.HI/c1-19-16(20-11-8-13-6-7-14(18)24-13)21-12-17(9-4-5-10-17)15(23)22(2)3;/h6-7H,4-5,8-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyJLDUYEPQWKKUES-UHFFFAOYSA-N
MW498.86 g/mol
LogP3.38
Rot. Bonds6

About 1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111570330) has the molecular formula C17H28ClIN4OS and a molecular weight of 498.86 g/mol. Its IUPAC name is 1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
PubChem CID111570330
Molecular FormulaC17H28ClIN4OS
Molecular Weight498.86 g/mol
Exact Mass498.07
IUPAC Name1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)s1)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C17H27ClN4OS.HI/c1-19-16(20-11-8-13-6-7-14(18)24-13)21-12-17(9-4-5-10-17)15(23)22(2)3;/h6-7H,4-5,8-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyJLDUYEPQWKKUES-UHFFFAOYSA-N
XLogP3.38
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.86
LogP ≤ 53.38
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-[[[N-[(5-chlorothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 119140427
1-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570806
1-[[[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571844
1-[[[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572184
N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111570704
1-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571750
4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111571094
N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111570705
N,N-dimethyl-1-[[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111572131
N,N-dimethyl-1-[[[N'-methyl-N-[3-oxo-3-(propylamino)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569444
1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571430
N,N-dimethyl-1-[[[N'-methyl-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111571530

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The IUPAC name of 1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111570330) is 1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The canonical SMILES for 1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is C/N=C(\NCCc1ccc(Cl)s1)NCC1(C(=O)N(C)C)CCCC1.I.
What is the InChIKey of 1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The InChIKey is JLDUYEPQWKKUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4OS.HI/c1-19-16(20-11-8-13-6-7-14(18)24-13)21-12-17(9-4-5-10-17)15(23)22(2)3;/h6-7H,4-5,8-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 498.86 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111570330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).