N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide

C23H38IN5O2 — CID 111133950

IUPACN-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC(C)C1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C23H37N5O2.HI/c1-4-24-23(25-12-11-22(29)28-13-7-8-19(2)18-28)27-16-14-26(15-17-27)20-9-5-6-10-21(20)30-3;/h5-6,9-10,19H,4,7-8,11-18H2,1-3H3,(H,24,25);1H
InChIKeyIRHSKXWTCHDZMP-UHFFFAOYSA-N
MW543.49 g/mol
LogP3.05
Rot. Bonds6

About N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111133950) has the molecular formula C23H38IN5O2 and a molecular weight of 543.49 g/mol. Its IUPAC name is N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111133950
Molecular FormulaC23H38IN5O2
Molecular Weight543.49 g/mol
Exact Mass543.21
IUPAC NameN-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC(C)C1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C23H37N5O2.HI/c1-4-24-23(25-12-11-22(29)28-13-7-8-19(2)18-28)27-16-14-26(15-17-27)20-9-5-6-10-21(20)30-3;/h5-6,9-10,19H,4,7-8,11-18H2,1-3H3,(H,24,25);1H
InChIKeyIRHSKXWTCHDZMP-UHFFFAOYSA-N
XLogP3.05
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-4-(3-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide
CID 111290933
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207259
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111133630
N-ethyl-4-(2-methoxyphenyl)-N'-[2-(oxolan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111132732
N'-[3-(dimethylamino)propyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133312
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946975
N'-(4-ethoxybutyl)-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133402
N-cyclohexyl-2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 111133058
N-ethyl-4-(2-methoxyphenyl)-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111132845
N-ethyl-4-(2-fluorophenyl)-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboximidamide
CID 111148669
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133433
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133548

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide (CID 111133950) is N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(=O)N1CCCC(C)C1)N1CCN(c2ccccc2OC)CC1.I.
What is the InChIKey of N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IRHSKXWTCHDZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2.HI/c1-4-24-23(25-12-11-22(29)28-13-7-8-19(2)18-28)27-16-14-26(15-17-27)20-9-5-6-10-21(20)30-3;/h5-6,9-10,19H,4,7-8,11-18H2,1-3H3,(H,24,25);1H.
What are the key properties of N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 543.49 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111133950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).