4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide

C25H32N6O2 — CID 111303459

IUPAC4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccccc1-n1ccnc1)N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C25H32N6O2/c1-26-25(28-17-20-6-4-5-7-23(20)31-11-10-27-19-31)30-14-12-29(13-15-30)18-21-16-22(32-2)8-9-24(21)33-3/h4-11,16,19H,12-15,17-18H2,1-3H3,(H,26,28)
InChIKeyOEJIAEVJAWVHOJ-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.78
Rot. Bonds7

About 4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide

4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 111303459) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID111303459
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccccc1-n1ccnc1)N1CCN(Cc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C25H32N6O2/c1-26-25(28-17-20-6-4-5-7-23(20)31-11-10-27-19-31)30-14-12-29(13-15-30)18-21-16-22(32-2)8-9-24(21)33-3/h4-11,16,19H,12-15,17-18H2,1-3H3,(H,26,28)
InChIKeyOEJIAEVJAWVHOJ-UHFFFAOYSA-N
XLogP2.78
TPSA67.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide (CID 111303459) is 4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCc1ccccc1-n1ccnc1)N1CCN(Cc2cc(OC)ccc2OC)CC1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is OEJIAEVJAWVHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-26-25(28-17-20-6-4-5-7-23(20)31-11-10-27-19-31)30-14-12-29(13-15-30)18-21-16-22(32-2)8-9-24(21)33-3/h4-11,16,19H,12-15,17-18H2,1-3H3,(H,26,28).
What are the key properties of 4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide?
4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 448.57 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methyl]-N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111303459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).