4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C21H34IN5O2 — CID 111571094

IUPAC4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C21H33N5O2.HI/c1-22-20(24-15-21(12-6-7-13-21)19(28)26(4)5)23-14-16-8-10-17(11-9-16)18(27)25(2)3;/h8-11H,6-7,12-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyKNDHJXFIMSWWMW-UHFFFAOYSA-N
MW515.44 g/mol
LogP2.32
Rot. Bonds6

About 4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111571094) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111571094
Molecular FormulaC21H34IN5O2
Molecular Weight515.44 g/mol
Exact Mass515.18
IUPAC Name4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC1(C(=O)N(C)C)CCCC1.I
InChIInChI=1S/C21H33N5O2.HI/c1-22-20(24-15-21(12-6-7-13-21)19(28)26(4)5)23-14-16-8-10-17(11-9-16)18(27)25(2)3;/h8-11H,6-7,12-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyKNDHJXFIMSWWMW-UHFFFAOYSA-N
XLogP2.32
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 52.32
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-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571170
N,N-dimethyl-1-[[[N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111569893
1-[[[N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570867
N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111569543
N,N-dimethyl-1-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111570315
1-[[[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570828
N,N-dimethyl-1-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571075
1-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569477
1-[[[N-[(6-methoxynaphthalen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571788
N,N-dimethyl-1-[[[N'-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570010
1-[[[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570829
N,N-dimethyl-1-[[[N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111569651

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111571094) is 4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC1(C(=O)N(C)C)CCCC1.I.
What is the InChIKey of 4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is KNDHJXFIMSWWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-22-20(24-15-21(12-6-7-13-21)19(28)26(4)5)23-14-16-8-10-17(11-9-16)18(27)25(2)3;/h8-11H,6-7,12-15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111571094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).