N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

C23H33N5O2 — CID 111221413

IUPACN-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCCOc1ccc(C/N=C(\NCC)N2CCN(c3ccccn3)CC2)cc1OC
InChIInChI=1S/C23H33N5O2/c1-4-16-30-20-10-9-19(17-21(20)29-3)18-26-23(24-5-2)28-14-12-27(13-15-28)22-8-6-7-11-25-22/h6-11,17H,4-5,12-16,18H2,1-3H3,(H,24,26)
InChIKeyYSTMMDWBHVMIDL-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.17
Rot. Bonds8

About N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111221413) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111221413
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC NameN-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESCCCOc1ccc(C/N=C(\NCC)N2CCN(c3ccccn3)CC2)cc1OC
InChIInChI=1S/C23H33N5O2/c1-4-16-30-20-10-9-19(17-21(20)29-3)18-26-23(24-5-2)28-14-12-27(13-15-28)22-8-6-7-11-25-22/h6-11,17H,4-5,12-16,18H2,1-3H3,(H,24,26)
InChIKeyYSTMMDWBHVMIDL-UHFFFAOYSA-N
XLogP3.17
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-4-pyridin-2-yl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111219193
4-acetyl-N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962280
N-ethyl-N'-[(6-methoxy-3-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219682
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219239
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219476
N'-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220041
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219736
N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220476
N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221136
N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205420

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111221413) is N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is CCCOc1ccc(C/N=C(\NCC)N2CCN(c3ccccn3)CC2)cc1OC.
What is the InChIKey of N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is YSTMMDWBHVMIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-4-16-30-20-10-9-19(17-21(20)29-3)18-26-23(24-5-2)28-14-12-27(13-15-28)22-8-6-7-11-25-22/h6-11,17H,4-5,12-16,18H2,1-3H3,(H,24,26).
What are the key properties of N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 411.55 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111221413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).