4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C19H31ClIN5O — CID 111186472

IUPAC4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CN(C)CCO1)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C19H30ClN5O.HI/c1-3-21-19(22-14-18-15-23(2)11-12-26-18)25-9-7-24(8-10-25)17-6-4-5-16(20)13-17;/h4-6,13,18H,3,7-12,14-15H2,1-2H3,(H,21,22);1H
InChIKeyNWCZKYFESQSEHL-UHFFFAOYSA-N
MW507.85 g/mol
LogP2.38
Rot. Bonds4

About 4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111186472) has the molecular formula C19H31ClIN5O and a molecular weight of 507.85 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111186472
Molecular FormulaC19H31ClIN5O
Molecular Weight507.85 g/mol
Exact Mass507.13
IUPAC Name4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CN(C)CCO1)N1CCN(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C19H30ClN5O.HI/c1-3-21-19(22-14-18-15-23(2)11-12-26-18)25-9-7-24(8-10-25)17-6-4-5-16(20)13-17;/h4-6,13,18H,3,7-12,14-15H2,1-2H3,(H,21,22);1H
InChIKeyNWCZKYFESQSEHL-UHFFFAOYSA-N
XLogP2.38
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.85
LogP ≤ 52.38
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

4-(3-chlorophenyl)-N-ethyl-N'-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 111186955
4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111186948
4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111186811
4-(3-chlorophenyl)-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111186488
4-(3-chlorophenyl)-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186614
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 109463820
N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218306
4-(3-chlorophenyl)-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186550
N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946924
N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide
CID 111186611
4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111186613
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109463637

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111186472) is 4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CN(C)CCO1)N1CCN(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of 4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NWCZKYFESQSEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5O.HI/c1-3-21-19(22-14-18-15-23(2)11-12-26-18)25-9-7-24(8-10-25)17-6-4-5-16(20)13-17;/h4-6,13,18H,3,7-12,14-15H2,1-2H3,(H,21,22);1H.
What are the key properties of 4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 507.85 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111186472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).