N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide

C19H35F3IN5O — CID 109378375

IUPACN-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C1CCCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C19H34F3N5O.HI/c1-3-23-18(25-10-9-24-17(28)16-7-5-4-6-8-16)27-13-11-26(12-14-27)15(2)19(20,21)22;/h15-16H,3-14H2,1-2H3,(H,23,25)(H,24,28);1H
InChIKeyYVGGTEFZRDTRKH-UHFFFAOYSA-N
MW533.42 g/mol
LogP2.83
Rot. Bonds6

About N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide

N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide (PubChem CID 109378375) has the molecular formula C19H35F3IN5O and a molecular weight of 533.42 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
PubChem CID109378375
Molecular FormulaC19H35F3IN5O
Molecular Weight533.42 g/mol
Exact Mass533.18
IUPAC NameN-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C1CCCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C19H34F3N5O.HI/c1-3-23-18(25-10-9-24-17(28)16-7-5-4-6-8-16)27-13-11-26(12-14-27)15(2)19(20,21)22;/h15-16H,3-14H2,1-2H3,(H,23,25)(H,24,28);1H
InChIKeyYVGGTEFZRDTRKH-UHFFFAOYSA-N
XLogP2.83
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.42
LogP ≤ 52.83
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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Related Compounds

2-cyclohexyl-2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-[2-[3-fluoro-5-(trifluoromethyl)cyclohexyl]ethyl]-N-methylacetamide
CID 145819403
N-[2-[3,5-bis(trifluoromethyl)cyclohexyl]ethyl]-2-[4-(N-tert-butyl-N'-ethylcarbamimidoyl)piperazin-1-yl]-2-cyclohexyl-N-methylacetamide
CID 145819411
N-[2-[3,5-bis(trifluoromethyl)cyclohexyl]ethyl]-2-cyclohexyl-N-methyl-2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]acetamide
CID 145819413
N-[2-[3,5-bis(trifluoromethyl)cyclohexyl]ethyl]-2-cyclohexyl-2-[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]-N-methylacetamide
CID 145819422
N-[2-[3,5-bis(trifluoromethyl)cyclohexyl]ethyl]-2-cyclohexyl-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methylacetamide
CID 145819429
N-[2-[3,5-bis(trifluoromethyl)cyclohexyl]ethyl]-2-cyclohexyl-2-[4-[N,N'-di(propan-2-yl)carbamimidoyl]piperazin-1-yl]-N-methylacetamide
CID 145819431
N-[2-[3,5-bis(trifluoromethyl)cyclohexyl]ethyl]-2-cyclohexyl-2-[4-(N,N'-dimethylcarbamimidoyl)piperazin-1-yl]-N-methylacetamide
CID 145819434
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(2-fluoro-5-methylpiperidin-3-yl)-N,N-dimethylcyclohexane-1-carboxamide
CID 153453551
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)-N-[1-(4-methylpiperidin-2-yl)ethyl]cyclohexane-1-carboxamide
CID 153453566
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylcyclohexyl)methyl]-5-(6-fluoro-2-methylpiperidin-3-yl)cyclohexane-1-carboxamide
CID 153453618
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376060
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376061

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide (CID 109378375) is N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide is CCN/C(=N\CCNC(=O)C1CCCCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The InChIKey is YVGGTEFZRDTRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F3N5O.HI/c1-3-23-18(25-10-9-24-17(28)16-7-5-4-6-8-16)27-13-11-26(12-14-27)15(2)19(20,21)22;/h15-16H,3-14H2,1-2H3,(H,23,25)(H,24,28);1H.
What are the key properties of N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide has a molecular weight of 533.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide is sourced from PubChem (CID 109378375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).