N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide

C21H36N4O3 — CID 111499497

IUPACN-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCCCOCCOCCN/C(=N\C)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C21H36N4O3/c1-4-5-14-27-16-17-28-15-9-23-21(22-2)25-12-10-24(11-13-25)19-7-6-8-20(18-19)26-3/h6-8,18H,4-5,9-17H2,1-3H3,(H,22,23)
InChIKeyZEBDBZRWTCDRSQ-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.23
Rot. Bonds11

About N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide

N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111499497) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111499497
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC NameN-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCCCOCCOCCN/C(=N\C)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C21H36N4O3/c1-4-5-14-27-16-17-28-15-9-23-21(22-2)25-12-10-24(11-13-25)19-7-6-8-20(18-19)26-3/h6-8,18H,4-5,9-17H2,1-3H3,(H,22,23)
InChIKeyZEBDBZRWTCDRSQ-UHFFFAOYSA-N
XLogP2.23
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-butoxypropyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290269
N-[2-(2-butoxyethoxy)ethyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111499422
4-(3-methoxyphenyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]piperazine-1-carboximidamide
CID 111291275
N-(5-methoxypentyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290233
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
N-[4-(2-methoxyethoxy)butyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242357
4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide
CID 111290223
3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111290999
N-[2-(methanesulfonamido)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 119131482
4-(3-chlorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111187040
N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290688

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111499497) is N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is CCCCOCCOCCN/C(=N\C)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is ZEBDBZRWTCDRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-4-5-14-27-16-17-28-15-9-23-21(22-2)25-12-10-24(11-13-25)19-7-6-8-20(18-19)26-3/h6-8,18H,4-5,9-17H2,1-3H3,(H,22,23).
What are the key properties of N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 392.54 g/mol, XLogP of 2.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-butoxyethoxy)ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111499497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).