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

C23H41IN6 — CID 111238082

IUPAC4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C23H40N6.HI/c1-6-24-23(25-18-20(3)27-12-10-26(5)11-13-27)29-16-14-28(15-17-29)22-9-7-8-19(2)21(22)4;/h7-9,20H,6,10-18H2,1-5H3,(H,24,25);1H
InChIKeyKCBOGVNMNZOMBU-UHFFFAOYSA-N
MW528.53 g/mol
LogP2.64
Rot. Bonds5

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

4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111238082) has the molecular formula C23H41IN6 and a molecular weight of 528.53 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111238082
Molecular FormulaC23H41IN6
Molecular Weight528.53 g/mol
Exact Mass528.24
IUPAC Name4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C23H40N6.HI/c1-6-24-23(25-18-20(3)27-12-10-26(5)11-13-27)29-16-14-28(15-17-29)22-9-7-8-19(2)21(22)4;/h7-9,20H,6,10-18H2,1-5H3,(H,24,25);1H
InChIKeyKCBOGVNMNZOMBU-UHFFFAOYSA-N
XLogP2.64
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 52.64
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-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide
CID 111238470
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 109450545
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111238120
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111238422
methyl 3-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate
CID 111238541
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960866
ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164575
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboximidamide
CID 111238525
N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111184921
methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate
CID 111238067
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425771
4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111238076

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111238082) is 4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)N1CCN(C)CC1)N1CCN(c2cccc(C)c2C)CC1.I.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KCBOGVNMNZOMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6.HI/c1-6-24-23(25-18-20(3)27-12-10-26(5)11-13-27)29-16-14-28(15-17-29)22-9-7-8-19(2)21(22)4;/h7-9,20H,6,10-18H2,1-5H3,(H,24,25);1H.
What are the key properties of 4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?
4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 528.53 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111238082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).