N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide

C17H31F3IN5O — CID 109376504

IUPACN-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)C1CCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H30F3N5O.HI/c1-13(17(18,19)20)24-9-11-25(12-10-24)16(21-2)23-8-4-7-22-15(26)14-5-3-6-14;/h13-14H,3-12H2,1-2H3,(H,21,23)(H,22,26);1H
InChIKeyCRQXEGLYSWIGHT-UHFFFAOYSA-N
MW505.37 g/mol
LogP2.05
Rot. Bonds6

About N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 109376504) has the molecular formula C17H31F3IN5O and a molecular weight of 505.37 g/mol. Its IUPAC name is N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
PubChem CID109376504
Molecular FormulaC17H31F3IN5O
Molecular Weight505.37 g/mol
Exact Mass505.15
IUPAC NameN-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)C1CCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H30F3N5O.HI/c1-13(17(18,19)20)24-9-11-25(12-10-24)16(21-2)23-8-4-7-22-15(26)14-5-3-6-14;/h13-14H,3-12H2,1-2H3,(H,21,23)(H,22,26);1H
InChIKeyCRQXEGLYSWIGHT-UHFFFAOYSA-N
XLogP2.05
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide (CID 109376504) is N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide is C/N=C(\NCCCNC(=O)C1CCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is CRQXEGLYSWIGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O.HI/c1-13(17(18,19)20)24-9-11-25(12-10-24)16(21-2)23-8-4-7-22-15(26)14-5-3-6-14;/h13-14H,3-12H2,1-2H3,(H,21,23)(H,22,26);1H.
What are the key properties of N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 505.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 109376504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).