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

C22H36IN5O2 — CID 111184699

IUPACN-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C1CCCCC1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C22H35N5O2.HI/c1-2-23-22(25-13-12-24-21(29)18-8-4-3-5-9-18)27-16-14-26(15-17-27)19-10-6-7-11-20(19)28;/h6-7,10-11,18,28H,2-5,8-9,12-17H2,1H3,(H,23,25)(H,24,29);1H
InChIKeyZRORCBLFLUDMAX-UHFFFAOYSA-N
MW529.47 g/mol
LogP2.79
Rot. Bonds6

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

N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide (PubChem CID 111184699) has the molecular formula C22H36IN5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
PubChem CID111184699
Molecular FormulaC22H36IN5O2
Molecular Weight529.47 g/mol
Exact Mass529.19
IUPAC NameN-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C1CCCCC1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C22H35N5O2.HI/c1-2-23-22(25-13-12-24-21(29)18-8-4-3-5-9-18)27-16-14-26(15-17-27)19-10-6-7-11-20(19)28;/h6-7,10-11,18,28H,2-5,8-9,12-17H2,1H3,(H,23,25)(H,24,29);1H
InChIKeyZRORCBLFLUDMAX-UHFFFAOYSA-N
XLogP2.79
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

tert-butyl N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111185755
1-[3-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111185910
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-(4-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186028
N'-(cyclopropylmethyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111184808
N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111185314
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111185533
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185271
N'-(3-butoxypropyl)-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185673
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185870
N'-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111185206
N-[2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111152410
N-ethyl-4-(2-fluorophenyl)-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboximidamide
CID 111148669

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide (CID 111184699) is N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide is CCN/C(=N\CCNC(=O)C1CCCCC1)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The InChIKey is ZRORCBLFLUDMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2.HI/c1-2-23-22(25-13-12-24-21(29)18-8-4-3-5-9-18)27-16-14-26(15-17-27)19-10-6-7-11-20(19)28;/h6-7,10-11,18,28H,2-5,8-9,12-17H2,1H3,(H,23,25)(H,24,29);1H.
What are the key properties of N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide has a molecular weight of 529.47 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide is sourced from PubChem (CID 111184699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).