N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide

C19H29F3IN5O — CID 111415880

IUPACN-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCCN1CCCCC1.I
InChIInChI=1S/C19H28F3N5O.HI/c1-23-18(26-11-14-27-12-3-2-4-13-27)25-10-9-24-17(28)15-5-7-16(8-6-15)19(20,21)22;/h5-8H,2-4,9-14H2,1H3,(H,24,28)(H2,23,25,26);1H
InChIKeyQIGFRZUQJXYLLS-UHFFFAOYSA-N
MW527.37 g/mol
LogP2.70
Rot. Bonds7

About N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide

N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (PubChem CID 111415880) has the molecular formula C19H29F3IN5O and a molecular weight of 527.37 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
PubChem CID111415880
Molecular FormulaC19H29F3IN5O
Molecular Weight527.37 g/mol
Exact Mass527.14
IUPAC NameN-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCCN1CCCCC1.I
InChIInChI=1S/C19H28F3N5O.HI/c1-23-18(26-11-14-27-12-3-2-4-13-27)25-10-9-24-17(28)15-5-7-16(8-6-15)19(20,21)22;/h5-8H,2-4,9-14H2,1H3,(H,24,28)(H2,23,25,26);1H
InChIKeyQIGFRZUQJXYLLS-UHFFFAOYSA-N
XLogP2.70
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.37
LogP ≤ 52.70
H-Bond Donors ≤ 53
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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Related Compounds

4-bromo-N-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111415873
N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111260723
N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 110990591
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 110952959
N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111349841
2-methyl-1-(2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778955
N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111359697
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037415
4-(methylamino)-N-(2-piperidin-1-ylethyl)benzamide
CID 62173827
4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111415621
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420753
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295841

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (CID 111415880) is N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccc(C(F)(F)F)cc1)NCCN1CCCCC1.I.
What is the InChIKey of N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The InChIKey is QIGFRZUQJXYLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O.HI/c1-23-18(26-11-14-27-12-3-2-4-13-27)25-10-9-24-17(28)15-5-7-16(8-6-15)19(20,21)22;/h5-8H,2-4,9-14H2,1H3,(H,24,28)(H2,23,25,26);1H.
What are the key properties of N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide has a molecular weight of 527.37 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is sourced from PubChem (CID 111415880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).