1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C21H34N4O3S — CID 111570379

IUPAC1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESC/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C21H34N4O3S/c1-22-20(24-17-21(12-7-8-13-21)19(26)25(2)3)23-14-9-15-29(27,28)16-18-10-5-4-6-11-18/h4-6,10-11H,7-9,12-17H2,1-3H3,(H2,22,23,24)
InChIKeyDCMOCSHYXUSFTQ-UHFFFAOYSA-N
MW422.60 g/mol
LogP1.81
Rot. Bonds9

About 1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111570379) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID111570379
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESC/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C21H34N4O3S/c1-22-20(24-17-21(12-7-8-13-21)19(26)25(2)3)23-14-9-15-29(27,28)16-18-10-5-4-6-11-18/h4-6,10-11H,7-9,12-17H2,1-3H3,(H2,22,23,24)
InChIKeyDCMOCSHYXUSFTQ-UHFFFAOYSA-N
XLogP1.81
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[[[N-[2-(benzylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569883
N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111570705
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557271
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
1-[[[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571844
1-[[[N-[2-(dimethylamino)-3-phenylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570773
1-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571236
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
N,N-dimethyl-1-[[[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111571896
1-[[[N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570867
1-[[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571430

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111570379) is 1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is C/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of 1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is DCMOCSHYXUSFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-22-20(24-17-21(12-7-8-13-21)19(26)25(2)3)23-14-9-15-29(27,28)16-18-10-5-4-6-11-18/h4-6,10-11H,7-9,12-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 422.60 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N-(3-benzylsulfonylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111570379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).