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

C21H37IN4O3 — CID 109413910

IUPACN'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCC/N=C(\NCC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I
InChIInChI=1S/C21H36N4O3.HI/c1-6-8-9-23-21(22-7-2)25-12-10-24(11-13-25)16-17-14-18(26-3)20(28-5)19(15-17)27-4;/h14-15H,6-13,16H2,1-5H3,(H,22,23);1H
InChIKeyNBHRHLSGOILCSR-UHFFFAOYSA-N
MW520.46 g/mol
LogP3.21
Rot. Bonds9

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

N'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109413910) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is N'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID109413910
Molecular FormulaC21H37IN4O3
Molecular Weight520.46 g/mol
Exact Mass520.19
IUPAC NameN'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCC/N=C(\NCC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I
InChIInChI=1S/C21H36N4O3.HI/c1-6-8-9-23-21(22-7-2)25-12-10-24(11-13-25)16-17-14-18(26-3)20(28-5)19(15-17)27-4;/h14-15H,6-13,16H2,1-5H3,(H,22,23);1H
InChIKeyNBHRHLSGOILCSR-UHFFFAOYSA-N
XLogP3.21
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.21
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'}, {'alert_name': 'iodine', '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'-(4-ethoxybutyl)-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109414096
N-ethyl-N'-[2-(1-methylpyrazol-4-yl)ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413904
N-[2-[[ethylamino-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 109413560
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-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991
4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110959502
N-benzyl-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413856
N'-methyl-N-(2-pyrazol-1-ylethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 109413595
methyl 5-[[N-methyl-C-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]carbonimidoyl]amino]pentanoate;hydroiodide
CID 109413867
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413731

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 109413910) is N'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCCC/N=C(\NCC)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1.I.
What is the InChIKey of N'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NBHRHLSGOILCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-6-8-9-23-21(22-7-2)25-12-10-24(11-13-25)16-17-14-18(26-3)20(28-5)19(15-17)27-4;/h14-15H,6-13,16H2,1-5H3,(H,22,23);1H.
What are the key properties of N'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N-ethyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109413910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).