N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

C14H28IN5O3S — CID 110033568

IUPACN,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC[C@H]1CCCN1S(C)(=O)=O.I
InChIInChI=1S/C14H27N5O3S.HI/c1-5-8-15-14(17-11-13(20)18(2)3)16-10-12-7-6-9-19(12)23(4,21)22;/h5,12H,1,6-11H2,2-4H3,(H2,15,16,17);1H/t12-;/m1./s1
InChIKeyPJZHAPZFMXBRFJ-UTONKHPSSA-N
MW473.38 g/mol
LogP-0.16
Rot. Bonds7

About N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110033568) has the molecular formula C14H28IN5O3S and a molecular weight of 473.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110033568
Molecular FormulaC14H28IN5O3S
Molecular Weight473.38 g/mol
Exact Mass473.10
IUPAC NameN,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC[C@H]1CCCN1S(C)(=O)=O.I
InChIInChI=1S/C14H27N5O3S.HI/c1-5-8-15-14(17-11-13(20)18(2)3)16-10-12-7-6-9-19(12)23(4,21)22;/h5,12H,1,6-11H2,2-4H3,(H2,15,16,17);1H/t12-;/m1./s1
InChIKeyPJZHAPZFMXBRFJ-UTONKHPSSA-N
XLogP-0.16
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 5-0.16
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'}, {'alert_name': 'isolated_alkene', '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
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]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide
CID 110036919
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110991974
N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 146127051
2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036998
2-[[(cyclopentylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110991975
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111623604
2-[[[(1-cyclopentylpiperidin-4-yl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039422
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042583
N,N-dimethyl-2-[[(2-piperidin-1-ylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111364813
2-[[(cyclohexylmethylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841331

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (CID 110033568) is N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NC[C@H]1CCCN1S(C)(=O)=O.I.
What is the InChIKey of N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is PJZHAPZFMXBRFJ-UTONKHPSSA-N. The full InChI is InChI=1S/C14H27N5O3S.HI/c1-5-8-15-14(17-11-13(20)18(2)3)16-10-12-7-6-9-19(12)23(4,21)22;/h5,12H,1,6-11H2,2-4H3,(H2,15,16,17);1H/t12-;/m1./s1.
What are the key properties of N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 473.38 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110033568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).