N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide

C19H28F3IN4O2 — CID 111189543

IUPACN-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(C(F)(F)F)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C19H27F3N4O2.HI/c1-2-23-18(26-15-7-9-16(27)10-8-15)25-12-11-24-17(28)13-3-5-14(6-4-13)19(20,21)22;/h3-6,15-16,27H,2,7-12H2,1H3,(H,24,28)(H2,23,25,26);1H
InChIKeyMMCRZOHDVAATLO-UHFFFAOYSA-N
MW528.36 g/mol
LogP2.91
Rot. Bonds6

About N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide

N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (PubChem CID 111189543) has the molecular formula C19H28F3IN4O2 and a molecular weight of 528.36 g/mol. Its IUPAC name is N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
PubChem CID111189543
Molecular FormulaC19H28F3IN4O2
Molecular Weight528.36 g/mol
Exact Mass528.12
IUPAC NameN-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(C(F)(F)F)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C19H27F3N4O2.HI/c1-2-23-18(26-15-7-9-16(27)10-8-15)25-12-11-24-17(28)13-3-5-14(6-4-13)19(20,21)22;/h3-6,15-16,27H,2,7-12H2,1H3,(H,24,28)(H2,23,25,26);1H
InChIKeyMMCRZOHDVAATLO-UHFFFAOYSA-N
XLogP2.91
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.36
LogP ≤ 52.91
H-Bond Donors ≤ 54
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

N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111189544
4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide
CID 111189216
N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111316838
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111190243
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110988293
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 110944024
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110988783
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111190569
methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide
CID 111190193
N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 110990591
N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111404770

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide (CID 111189543) is N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccc(C(F)(F)F)cc1)NC1CCC(O)CC1.I.
What is the InChIKey of N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
The InChIKey is MMCRZOHDVAATLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2.HI/c1-2-23-18(26-15-7-9-16(27)10-8-15)25-12-11-24-17(28)13-3-5-14(6-4-13)19(20,21)22;/h3-6,15-16,27H,2,7-12H2,1H3,(H,24,28)(H2,23,25,26);1H.
What are the key properties of N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide?
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide has a molecular weight of 528.36 g/mol, XLogP of 2.91, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide is sourced from PubChem (CID 111189543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).