4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide

C24H42N6 — CID 111238333

IUPAC4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCN1CCN(CC(C)CN/C(=N\C)N2CCN(c3cccc(C)c3C)CC2)CC1
InChIInChI=1S/C24H42N6/c1-6-27-10-12-28(13-11-27)19-20(2)18-26-24(25-5)30-16-14-29(15-17-30)23-9-7-8-21(3)22(23)4/h7-9,20H,6,10-19H2,1-5H3,(H,25,26)
InChIKeyBKPNQPUTIUARFQ-UHFFFAOYSA-N
MW414.64 g/mol
LogP2.27
Rot. Bonds6

About 4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide

4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111238333) has the molecular formula C24H42N6 and a molecular weight of 414.64 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111238333
Molecular FormulaC24H42N6
Molecular Weight414.64 g/mol
Exact Mass414.35
IUPAC Name4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide
SMILESCCN1CCN(CC(C)CN/C(=N\C)N2CCN(c3cccc(C)c3C)CC2)CC1
InChIInChI=1S/C24H42N6/c1-6-27-10-12-28(13-11-27)19-20(2)18-26-24(25-5)30-16-14-29(15-17-30)23-9-7-8-21(3)22(23)4/h7-9,20H,6,10-19H2,1-5H3,(H,25,26)
InChIKeyBKPNQPUTIUARFQ-UHFFFAOYSA-N
XLogP2.27
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 52.27
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'}

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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961993
4-(2-hydroxyphenyl)-N'-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)piperazine-1-carboximidamide
CID 111185212
4-(2-methoxyphenyl)-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111133017
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988492
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenylpiperazine-1-carboximidamide
CID 110961989
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylpropan-2-amine
CID 55135743
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 46056295
N-amino-4-(2,3-dimethylphenyl)-N'-ethylpiperazine-1-carboximidamide
CID 116512785
4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111238091
4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111238595
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
N-tert-butyl-2-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111238432

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide (CID 111238333) is 4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide is CCN1CCN(CC(C)CN/C(=N\C)N2CCN(c3cccc(C)c3C)CC2)CC1.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is BKPNQPUTIUARFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6/c1-6-27-10-12-28(13-11-27)19-20(2)18-26-24(25-5)30-16-14-29(15-17-30)23-9-7-8-21(3)22(23)4/h7-9,20H,6,10-19H2,1-5H3,(H,25,26).
What are the key properties of 4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide?
4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 414.64 g/mol, XLogP of 2.27, 6 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-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111238333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).