N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide

C19H30FIN4O2 — CID 111190243

IUPACN-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(C)c(F)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C19H29FN4O2.HI/c1-3-21-19(24-15-6-8-16(25)9-7-15)23-11-10-22-18(26)14-5-4-13(2)17(20)12-14;/h4-5,12,15-16,25H,3,6-11H2,1-2H3,(H,22,26)(H2,21,23,24);1H
InChIKeyMGABSUFWJYEYSC-UHFFFAOYSA-N
MW492.38 g/mol
LogP2.34
Rot. Bonds6

About N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide

N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide (PubChem CID 111190243) has the molecular formula C19H30FIN4O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
PubChem CID111190243
Molecular FormulaC19H30FIN4O2
Molecular Weight492.38 g/mol
Exact Mass492.14
IUPAC NameN-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccc(C)c(F)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C19H29FN4O2.HI/c1-3-21-19(24-15-6-8-16(25)9-7-15)23-11-10-22-18(26)14-5-4-13(2)17(20)12-14;/h4-5,12,15-16,25H,3,6-11H2,1-2H3,(H,22,26)(H2,21,23,24);1H
InChIKeyMGABSUFWJYEYSC-UHFFFAOYSA-N
XLogP2.34
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 52.34
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

4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide
CID 111189216
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111189543
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111189544
N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111927802
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110988293
N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 136921877
N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 110992709
N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 36508254
N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111894358
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 110988552
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide
CID 111190193

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide (CID 111190243) is N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccc(C)c(F)c1)NC1CCC(O)CC1.I.
What is the InChIKey of N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
The InChIKey is MGABSUFWJYEYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O2.HI/c1-3-21-19(24-15-6-8-16(25)9-7-15)23-11-10-22-18(26)14-5-4-13(2)17(20)12-14;/h4-5,12,15-16,25H,3,6-11H2,1-2H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide has a molecular weight of 492.38 g/mol, XLogP of 2.34, 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]-3-fluoro-4-methylbenzamide;hydroiodide is sourced from PubChem (CID 111190243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).