N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide

C19H36F3IN6O2 — CID 109376456

IUPACN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
SMILESCC(N1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1)C(F)(F)F.I
InChIInChI=1S/C19H35F3N6O2.HI/c1-16(19(20,21)22)27-7-9-28(10-8-27)18(24-15-17(29)25(2)3)23-5-4-6-26-11-13-30-14-12-26;/h16H,4-15H2,1-3H3,(H,23,24);1H
InChIKeyYABMKNTVMYAOFR-UHFFFAOYSA-N
MW564.44 g/mol
LogP0.93
Rot. Bonds7

About N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide (PubChem CID 109376456) has the molecular formula C19H36F3IN6O2 and a molecular weight of 564.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
PubChem CID109376456
Molecular FormulaC19H36F3IN6O2
Molecular Weight564.44 g/mol
Exact Mass564.19
IUPAC NameN,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
SMILESCC(N1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1)C(F)(F)F.I
InChIInChI=1S/C19H35F3N6O2.HI/c1-16(19(20,21)22)27-7-9-28(10-8-27)18(24-15-17(29)25(2)3)23-5-4-6-26-11-13-30-14-12-26;/h16H,4-15H2,1-3H3,(H,23,24);1H
InChIKeyYABMKNTVMYAOFR-UHFFFAOYSA-N
XLogP0.93
TPSA63.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.44
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide (CID 109376456) is N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide is CC(N1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1)C(F)(F)F.I.
What is the InChIKey of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
The InChIKey is YABMKNTVMYAOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3N6O2.HI/c1-16(19(20,21)22)27-7-9-28(10-8-27)18(24-15-17(29)25(2)3)23-5-4-6-26-11-13-30-14-12-26;/h16H,4-15H2,1-3H3,(H,23,24);1H.
What are the key properties of N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide has a molecular weight of 564.44 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 109376456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).