N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide

C17H30F3N5O2 — CID 109378112

IUPACN,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
SMILESCC(N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCOC2)CC1)C(F)(F)F
InChIInChI=1S/C17H30F3N5O2/c1-13(17(18,19)20)24-5-7-25(8-6-24)16(22-11-15(26)23(2)3)21-10-14-4-9-27-12-14/h13-14H,4-12H2,1-3H3,(H,21,22)
InChIKeyNSGCCKWPTCHBJK-UHFFFAOYSA-N
MW393.45 g/mol
LogP0.63
Rot. Bonds5

About N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide

N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide (PubChem CID 109378112) has the molecular formula C17H30F3N5O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
PubChem CID109378112
Molecular FormulaC17H30F3N5O2
Molecular Weight393.45 g/mol
Exact Mass393.24
IUPAC NameN,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
SMILESCC(N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCOC2)CC1)C(F)(F)F
InChIInChI=1S/C17H30F3N5O2/c1-13(17(18,19)20)24-5-7-25(8-6-24)16(22-11-15(26)23(2)3)21-10-14-4-9-27-12-14/h13-14H,4-12H2,1-3H3,(H,21,22)
InChIKeyNSGCCKWPTCHBJK-UHFFFAOYSA-N
XLogP0.63
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 50.63
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide (CID 109378112) is N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide is CC(N1CCN(/C(=N/CC(=O)N(C)C)NCC2CCOC2)CC1)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
The InChIKey is NSGCCKWPTCHBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O2/c1-13(17(18,19)20)24-5-7-25(8-6-24)16(22-11-15(26)23(2)3)21-10-14-4-9-27-12-14/h13-14H,4-12H2,1-3H3,(H,21,22).
What are the key properties of N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide has a molecular weight of 393.45 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide is sourced from PubChem (CID 109378112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).