N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

C19H31N5O3S — CID 111569543

IUPACN,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C19H31N5O3S/c1-20-18(23-14-19(11-5-6-12-19)17(25)24(3)4)22-13-15-7-9-16(10-8-15)28(26,27)21-2/h7-10,21H,5-6,11-14H2,1-4H3,(H2,20,22,23)
InChIKeySAKQEPRYWLCRQA-UHFFFAOYSA-N
MW409.56 g/mol
LogP0.91
Rot. Bonds7

About N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (PubChem CID 111569543) has the molecular formula C19H31N5O3S and a molecular weight of 409.56 g/mol. Its IUPAC name is N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
PubChem CID111569543
Molecular FormulaC19H31N5O3S
Molecular Weight409.56 g/mol
Exact Mass409.21
IUPAC NameN,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C19H31N5O3S/c1-20-18(23-14-19(11-5-6-12-19)17(25)24(3)4)22-13-15-7-9-16(10-8-15)28(26,27)21-2/h7-10,21H,5-6,11-14H2,1-4H3,(H2,20,22,23)
InChIKeySAKQEPRYWLCRQA-UHFFFAOYSA-N
XLogP0.91
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[[N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570867
4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111571094
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-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111570315
N,N-dimethyl-1-[[[N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111569893
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-[[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
1-[[[N-[(6-methoxynaphthalen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571789
1-[[[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570828
1-[[[N-[(3-acetamidophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569529

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (CID 111569543) is N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is C/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The InChIKey is SAKQEPRYWLCRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3S/c1-20-18(23-14-19(11-5-6-12-19)17(25)24(3)4)22-13-15-7-9-16(10-8-15)28(26,27)21-2/h7-10,21H,5-6,11-14H2,1-4H3,(H2,20,22,23).
What are the key properties of N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[[N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 111569543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).