N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide

C22H38IN5O — CID 111546822

IUPACN-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCOC)CC1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-3-23-22(24-19-20-9-11-25(12-10-20)17-18-28-2)27-15-13-26(14-16-27)21-7-5-4-6-8-21;/h4-8,20H,3,9-19H2,1-2H3,(H,23,24);1H
InChIKeyZSCBYNFVSYPOBX-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.75
Rot. Bonds7

About N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111546822) has the molecular formula C22H38IN5O and a molecular weight of 515.48 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111546822
Molecular FormulaC22H38IN5O
Molecular Weight515.48 g/mol
Exact Mass515.21
IUPAC NameN-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCOC)CC1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C22H37N5O.HI/c1-3-23-22(24-19-20-9-11-25(12-10-20)17-18-28-2)27-15-13-26(14-16-27)21-7-5-4-6-8-21;/h4-8,20H,3,9-19H2,1-2H3,(H,23,24);1H
InChIKeyZSCBYNFVSYPOBX-UHFFFAOYSA-N
XLogP2.75
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.75
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'-(cyclopropylmethyl)-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962040
N'-(cyclopropylmethyl)-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165188
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111747036
N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436526
ethyl 4-[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164230
4-benzyl-N'-(cyclopropylmethyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111152565
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylethyl)guanidine
CID 111789070
4-(4-fluorophenyl)-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111803667
N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165694
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111789725
1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110960994
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111789565

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide (CID 111546822) is N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(CCOC)CC1)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZSCBYNFVSYPOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O.HI/c1-3-23-22(24-19-20-9-11-25(12-10-20)17-18-28-2)27-15-13-26(14-16-27)21-7-5-4-6-8-21;/h4-8,20H,3,9-19H2,1-2H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111546822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).