N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C23H28F3IN4O — CID 111875242

IUPACN,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC1(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C23H27F3N4O.HI/c1-27-21(28-14-16-7-9-17(10-8-16)20(31)30(2)3)29-15-22(11-12-22)18-5-4-6-19(13-18)23(24,25)26;/h4-10,13H,11-12,14-15H2,1-3H3,(H2,27,28,29);1H
InChIKeyLPFCHLVUINAXRT-UHFFFAOYSA-N
MW560.40 g/mol
LogP4.42
Rot. Bonds6

About N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111875242) has the molecular formula C23H28F3IN4O and a molecular weight of 560.40 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111875242
Molecular FormulaC23H28F3IN4O
Molecular Weight560.40 g/mol
Exact Mass560.13
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC1(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C23H27F3N4O.HI/c1-27-21(28-14-16-7-9-17(10-8-16)20(31)30(2)3)29-15-22(11-12-22)18-5-4-6-19(13-18)23(24,25)26;/h4-10,13H,11-12,14-15H2,1-3H3,(H2,27,28,29);1H
InChIKeyLPFCHLVUINAXRT-UHFFFAOYSA-N
XLogP4.42
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874702
4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872908
1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110952419
4-[[[N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875245
N-methyl-3-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111687262
N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide
CID 111687338
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 110982456
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 111525171
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267316
4-[[[N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111872837
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111495065
4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111625243

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111875242) is N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCC1(c2cccc(C(F)(F)F)c2)CC1.I.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is LPFCHLVUINAXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O.HI/c1-27-21(28-14-16-7-9-17(10-8-16)20(31)30(2)3)29-15-22(11-12-22)18-5-4-6-19(13-18)23(24,25)26;/h4-10,13H,11-12,14-15H2,1-3H3,(H2,27,28,29);1H.
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 560.40 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111875242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).