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

C22H38N4O4 — CID 109414086

IUPACN'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOCC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C22H38N4O4/c1-6-23-22(24-9-8-14-30-7-2)26-12-10-25(11-13-26)17-18-15-19(27-3)21(29-5)20(16-18)28-4/h15-16H,6-14,17H2,1-5H3,(H,23,24)
InChIKeyQTZQSZPRKMJFNV-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.22
Rot. Bonds11

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

N'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (PubChem CID 109414086) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is N'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
PubChem CID109414086
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC NameN'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCOCC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C22H38N4O4/c1-6-23-22(24-9-8-14-30-7-2)26-12-10-25(11-13-26)17-18-15-19(27-3)21(29-5)20(16-18)28-4/h15-16H,6-14,17H2,1-5H3,(H,23,24)
InChIKeyQTZQSZPRKMJFNV-UHFFFAOYSA-N
XLogP2.22
TPSA67.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.22
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'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109414096
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-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413731
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
N'-(4-ethoxybutyl)-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133402
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991
N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413595
4-[(2,5-dimethoxyphenyl)methyl]-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide
CID 111303041

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide (CID 109414086) is N'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\CCCOCC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of N'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is QTZQSZPRKMJFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O4/c1-6-23-22(24-9-8-14-30-7-2)26-12-10-25(11-13-26)17-18-15-19(27-3)21(29-5)20(16-18)28-4/h15-16H,6-14,17H2,1-5H3,(H,23,24).
What are the key properties of N'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide?
N'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 422.57 g/mol, XLogP of 2.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethoxypropyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109414086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).