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

C17H33N5O3S — CID 110034039

IUPAC2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NC[C@H]1CCCN1S(C)(=O)=O)NC1CCCCC1
InChIInChI=1S/C17H33N5O3S/c1-21(2)16(23)13-19-17(20-14-8-5-4-6-9-14)18-12-15-10-7-11-22(15)26(3,24)25/h14-15H,4-13H2,1-3H3,(H2,18,19,20)/t15-/m1/s1
InChIKeyZGOXOIGOLSCVDB-OAHLLOKOSA-N
MW387.55 g/mol
LogP0.37
Rot. Bonds6

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

2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110034039) has the molecular formula C17H33N5O3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110034039
Molecular FormulaC17H33N5O3S
Molecular Weight387.55 g/mol
Exact Mass387.23
IUPAC Name2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NC[C@H]1CCCN1S(C)(=O)=O)NC1CCCCC1
InChIInChI=1S/C17H33N5O3S/c1-21(2)16(23)13-19-17(20-14-8-5-4-6-9-14)18-12-15-10-7-11-22(15)26(3,24)25/h14-15H,4-13H2,1-3H3,(H2,18,19,20)/t15-/m1/s1
InChIKeyZGOXOIGOLSCVDB-OAHLLOKOSA-N
XLogP0.37
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 50.37
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'}

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Related Compounds

2-[[(cyclopentylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036474
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)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
2-[[(cyclohexylmethylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111841332
2-[[(cyclohexylamino)-(pentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111128977
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-[[(cyclohexylmethylamino)-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039619
2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039155

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110034039) is 2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NC[C@H]1CCCN1S(C)(=O)=O)NC1CCCCC1.
What is the InChIKey of 2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is ZGOXOIGOLSCVDB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H33N5O3S/c1-21(2)16(23)13-19-17(20-14-8-5-4-6-9-14)18-12-15-10-7-11-22(15)26(3,24)25/h14-15H,4-13H2,1-3H3,(H2,18,19,20)/t15-/m1/s1.
What are the key properties of 2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 387.55 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylamino)-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110034039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).