N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide

C23H29F3IN5O — CID 111234104

IUPACN,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C23H28F3N5O.HI/c1-27-22(28-16-17-7-9-18(10-8-17)21(32)29(2)3)31-13-11-30(12-14-31)20-6-4-5-19(15-20)23(24,25)26;/h4-10,15H,11-14,16H2,1-3H3,(H,27,28);1H
InChIKeyRZLLBVRBNUNQBN-UHFFFAOYSA-N
MW575.42 g/mol
LogP3.92
Rot. Bonds4

About N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide

N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111234104) has the molecular formula C23H29F3IN5O and a molecular weight of 575.42 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111234104
Molecular FormulaC23H29F3IN5O
Molecular Weight575.42 g/mol
Exact Mass575.14
IUPAC NameN,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C23H28F3N5O.HI/c1-27-22(28-16-17-7-9-18(10-8-17)21(32)29(2)3)31-13-11-30(12-14-31)20-6-4-5-19(15-20)23(24,25)26;/h4-10,15H,11-14,16H2,1-3H3,(H,27,28);1H
InChIKeyRZLLBVRBNUNQBN-UHFFFAOYSA-N
XLogP3.92
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

4-[[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111186789
N-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500512
N-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 119131012
N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111233902
2-methyl-N-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111234051
N-[4-[2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenyl]acetamide
CID 111233903
N-(furan-2-ylmethyl)-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111234096
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234109
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234166
N-ethyl-4-[[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111289950
N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234184

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide (CID 111234104) is N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.I.
What is the InChIKey of N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is RZLLBVRBNUNQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O.HI/c1-27-22(28-16-17-7-9-18(10-8-17)21(32)29(2)3)31-13-11-30(12-14-31)20-6-4-5-19(15-20)23(24,25)26;/h4-10,15H,11-14,16H2,1-3H3,(H,27,28);1H.
What are the key properties of N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 575.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111234104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).