N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide

C23H41IN6O — CID 111243174

IUPACN-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C23H40N6O.HI/c1-5-24-23(25-18-20(2)19-27-12-10-26(3)11-13-27)29-16-14-28(15-17-29)21-6-8-22(30-4)9-7-21;/h6-9,20H,5,10-19H2,1-4H3,(H,24,25);1H
InChIKeyZCLZEGWZNNOTRQ-UHFFFAOYSA-N
MW544.53 g/mol
LogP2.28
Rot. Bonds7

About N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111243174) has the molecular formula C23H41IN6O and a molecular weight of 544.53 g/mol. Its IUPAC name is N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111243174
Molecular FormulaC23H41IN6O
Molecular Weight544.53 g/mol
Exact Mass544.24
IUPAC NameN-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C23H40N6O.HI/c1-5-24-23(25-18-20(2)19-27-12-10-26(3)11-13-27)29-16-14-28(15-17-29)21-6-8-22(30-4)9-7-21;/h6-9,20H,5,10-19H2,1-4H3,(H,24,25);1H
InChIKeyZCLZEGWZNNOTRQ-UHFFFAOYSA-N
XLogP2.28
TPSA46.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111243175
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111184921
N-ethyl-4-(2-fluorophenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111148547
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427576
N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111243310
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
N-ethyl-4-(3-methoxyphenyl)-N'-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide
CID 111290349
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242406
N-ethyl-4-(4-methoxyphenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111242137
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111243358
methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111242065

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111243174) is N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZCLZEGWZNNOTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O.HI/c1-5-24-23(25-18-20(2)19-27-12-10-26(3)11-13-27)29-16-14-28(15-17-29)21-6-8-22(30-4)9-7-21;/h6-9,20H,5,10-19H2,1-4H3,(H,24,25);1H.
What are the key properties of N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 544.53 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-methoxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111243174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).