N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide

C23H40N4O4 — CID 109414096

IUPACN'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCOCC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C23H40N4O4/c1-6-24-23(25-10-8-9-15-31-7-2)27-13-11-26(12-14-27)18-19-16-20(28-3)22(30-5)21(17-19)29-4/h16-17H,6-15,18H2,1-5H3,(H,24,25)
InChIKeyLPYXUBSMSKKNHC-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.61
Rot. Bonds12

About N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide

N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 109414096) has the molecular formula C23H40N4O4 and a molecular weight of 436.60 g/mol. Its IUPAC name is N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
PubChem CID109414096
Molecular FormulaC23H40N4O4
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC NameN'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCOCC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C23H40N4O4/c1-6-24-23(25-10-8-9-15-31-7-2)27-13-11-26(12-14-27)18-19-16-20(28-3)22(30-5)21(17-19)29-4/h16-17H,6-15,18H2,1-5H3,(H,24,25)
InChIKeyLPYXUBSMSKKNHC-UHFFFAOYSA-N
XLogP2.61
TPSA67.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109414086
N'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413910
N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 109413560
N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413904
N-ethyl-N'-[(3-methyloxetan-3-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413778
N'-[2-cyclopropyl-2-(dimethylamino)ethyl]-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413543
N'-(4-ethoxybutyl)-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133402
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413731
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-(5-methoxypentyl)piperazine-1-carboximidamide;hydroiodide
CID 111303478
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413595

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (CID 109414096) is N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\CCCCOCC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is LPYXUBSMSKKNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O4/c1-6-24-23(25-10-8-9-15-31-7-2)27-13-11-26(12-14-27)18-19-16-20(28-3)22(30-5)21(17-19)29-4/h16-17H,6-15,18H2,1-5H3,(H,24,25).
What are the key properties of N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 436.60 g/mol, XLogP of 2.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109414096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).