2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H32IN5O3S — CID 110036474

IUPAC2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NC[C@H]1CCCN1S(C)(=O)=O)NC1CCCC1.I
InChIInChI=1S/C16H31N5O3S.HI/c1-20(2)15(22)12-18-16(19-13-7-4-5-8-13)17-11-14-9-6-10-21(14)25(3,23)24;/h13-14H,4-12H2,1-3H3,(H2,17,18,19);1H/t14-;/m1./s1
InChIKeyFUMJXEBBJQYKQI-PFEQFJNWSA-N
MW501.44 g/mol
LogP0.59
Rot. Bonds6

About 2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110036474) has the molecular formula C16H32IN5O3S and a molecular weight of 501.44 g/mol. Its IUPAC name is 2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110036474
Molecular FormulaC16H32IN5O3S
Molecular Weight501.44 g/mol
Exact Mass501.13
IUPAC Name2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NC[C@H]1CCCN1S(C)(=O)=O)NC1CCCC1.I
InChIInChI=1S/C16H31N5O3S.HI/c1-20(2)15(22)12-18-16(19-13-7-4-5-8-13)17-11-14-9-6-10-21(14)25(3,23)24;/h13-14H,4-12H2,1-3H3,(H2,17,18,19);1H/t14-;/m1./s1
InChIKeyFUMJXEBBJQYKQI-PFEQFJNWSA-N
XLogP0.59
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110034039
N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110033568
N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide
CID 110036919
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119116690
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110991974
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
2-[[(cyclopentylamino)-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841675
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110991975
2-[[(cyclohexylmethylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841331
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048277
2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040907

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110036474) is 2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NC[C@H]1CCCN1S(C)(=O)=O)NC1CCCC1.I.
What is the InChIKey of 2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is FUMJXEBBJQYKQI-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H31N5O3S.HI/c1-20(2)15(22)12-18-16(19-13-7-4-5-8-13)17-11-14-9-6-10-21(14)25(3,23)24;/h13-14H,4-12H2,1-3H3,(H2,17,18,19);1H/t14-;/m1./s1.
What are the key properties of 2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 501.44 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110036474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).