2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide

C16H31F3IN5O — CID 109376194

IUPAC2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5O.HI/c1-12(16(17,18)19)23-8-10-24(11-9-23)14(20-5)22-7-6-21-13(25)15(2,3)4;/h12H,6-11H2,1-5H3,(H,20,22)(H,21,25);1H
InChIKeyCVOQQIYTASEYEO-UHFFFAOYSA-N
MW493.36 g/mol
LogP1.91
Rot. Bonds4

About 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide

2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide (PubChem CID 109376194) has the molecular formula C16H31F3IN5O and a molecular weight of 493.36 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide
PubChem CID109376194
Molecular FormulaC16H31F3IN5O
Molecular Weight493.36 g/mol
Exact Mass493.15
IUPAC Name2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5O.HI/c1-12(16(17,18)19)23-8-10-24(11-9-23)14(20-5)22-7-6-21-13(25)15(2,3)4;/h12H,6-11H2,1-5H3,(H,20,22)(H,21,25);1H
InChIKeyCVOQQIYTASEYEO-UHFFFAOYSA-N
XLogP1.91
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 51.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide?
The IUPAC name of 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide (CID 109376194) is 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide?
The canonical SMILES for 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide?
The InChIKey is CVOQQIYTASEYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O.HI/c1-12(16(17,18)19)23-8-10-24(11-9-23)14(20-5)22-7-6-21-13(25)15(2,3)4;/h12H,6-11H2,1-5H3,(H,20,22)(H,21,25);1H.
What are the key properties of 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide?
2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide has a molecular weight of 493.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide;hydroiodide is sourced from PubChem (CID 109376194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).