N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide

C21H28N4O3 — CID 110961031

IUPACN-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(/NCc1cc(OC)c(O)c(OC)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H28N4O3/c1-22-21(23-15-16-13-18(27-2)20(26)19(14-16)28-3)25-11-9-24(10-12-25)17-7-5-4-6-8-17/h4-8,13-14,26H,9-12,15H2,1-3H3,(H,22,23)
InChIKeyMNAYYUZRDIJDJC-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.31
Rot. Bonds5

About N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide

N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide (PubChem CID 110961031) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
PubChem CID110961031
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
SMILESC/N=C(/NCc1cc(OC)c(O)c(OC)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H28N4O3/c1-22-21(23-15-16-13-18(27-2)20(26)19(14-16)28-3)25-11-9-24(10-12-25)17-7-5-4-6-8-17/h4-8,13-14,26H,9-12,15H2,1-3H3,(H,22,23)
InChIKeyMNAYYUZRDIJDJC-UHFFFAOYSA-N
XLogP2.31
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
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-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961082
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111165499
N-[(6-methoxy-3-pyridinyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962010
4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185389
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962160
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
N-[(3-fluorophenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962144
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
N'-methyl-4-phenyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 110960745
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111165396

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
The IUPAC name of N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide (CID 110961031) is N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
The canonical SMILES for N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide is C/N=C(/NCc1cc(OC)c(O)c(OC)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
The InChIKey is MNAYYUZRDIJDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-22-21(23-15-16-13-18(27-2)20(26)19(14-16)28-3)25-11-9-24(10-12-25)17-7-5-4-6-8-17/h4-8,13-14,26H,9-12,15H2,1-3H3,(H,22,23).
What are the key properties of N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide?
N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide has a molecular weight of 384.48 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 110961031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).