N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide

C19H35F3IN5O2 — CID 110036370

IUPACN,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC1CCCO1.I
InChIInChI=1S/C19H34F3N5O2.HI/c1-26(2)17(28)13-25-18(24-12-16-4-3-11-29-16)23-8-5-15-6-9-27(10-7-15)14-19(20,21)22;/h15-16H,3-14H2,1-2H3,(H2,23,24,25);1H
InChIKeyHJIPNZKFBQJWEB-UHFFFAOYSA-N
MW549.42 g/mol
LogP2.07
Rot. Bonds8

About N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110036370) has the molecular formula C19H35F3IN5O2 and a molecular weight of 549.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID110036370
Molecular FormulaC19H35F3IN5O2
Molecular Weight549.42 g/mol
Exact Mass549.18
IUPAC NameN,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC1CCCO1.I
InChIInChI=1S/C19H34F3N5O2.HI/c1-26(2)17(28)13-25-18(24-12-16-4-3-11-29-16)23-8-5-15-6-9-27(10-7-15)14-19(20,21)22;/h15-16H,3-14H2,1-2H3,(H2,23,24,25);1H
InChIKeyHJIPNZKFBQJWEB-UHFFFAOYSA-N
XLogP2.07
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.42
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide (CID 110036370) is N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC1CCCO1.I.
What is the InChIKey of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is HJIPNZKFBQJWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F3N5O2.HI/c1-26(2)17(28)13-25-18(24-12-16-4-3-11-29-16)23-8-5-15-6-9-27(10-7-15)14-19(20,21)22;/h15-16H,3-14H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 549.42 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110036370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).