1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C16H33IN4O3S — CID 111570112

IUPAC1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCCS(C)(=O)=O.I
InChIInChI=1S/C16H32N4O3S.HI/c1-5-17-15(18-11-8-12-24(4,22)23)19-13-16(9-6-7-10-16)14(21)20(2)3;/h5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyLKFKHJUUYIWFTK-UHFFFAOYSA-N
MW488.44 g/mol
LogP1.24
Rot. Bonds8

About 1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111570112) has the molecular formula C16H33IN4O3S and a molecular weight of 488.44 g/mol. Its IUPAC name is 1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
PubChem CID111570112
Molecular FormulaC16H33IN4O3S
Molecular Weight488.44 g/mol
Exact Mass488.13
IUPAC Name1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCCS(C)(=O)=O.I
InChIInChI=1S/C16H32N4O3S.HI/c1-5-17-15(18-11-8-12-24(4,22)23)19-13-16(9-6-7-10-16)14(21)20(2)3;/h5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyLKFKHJUUYIWFTK-UHFFFAOYSA-N
XLogP1.24
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 51.24
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[[butylamino(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571749
1-[[[ethylamino-[3-[ethyl(methylsulfonyl)amino]propylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572241
1-[[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571671
1-[[[ethylamino-[4-(4-ethylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111569800
1-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569667
1-[[[ethylamino-(4-morpholin-4-ylbutylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572316
1-[[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570946
1-[[[ethylamino-[2-(2-methoxyethoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571028
1-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571615
1-[[[ethylamino-[3-(4-methylpyrazol-1-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572304
1-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570185
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852539

Frequently Asked Questions

What is the IUPAC name of 1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The IUPAC name of 1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111570112) is 1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The canonical SMILES for 1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is CCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCCS(C)(=O)=O.I.
What is the InChIKey of 1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The InChIKey is LKFKHJUUYIWFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S.HI/c1-5-17-15(18-11-8-12-24(4,22)23)19-13-16(9-6-7-10-16)14(21)20(2)3;/h5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111570112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).