2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone

C15H22N4O2 — CID 89010099

IUPAC2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone
SMILES[H]/N=C(\C(=O)N1CCN(C)C(C)C1)c1ccc(OC)cc1N
InChIInChI=1S/C15H22N4O2/c1-10-9-19(7-6-18(10)2)15(20)14(17)12-5-4-11(21-3)8-13(12)16/h4-5,8,10,17H,6-7,9,16H2,1-3H3/b17-14-
InChIKeyHRVDJPFVCPVDSH-VKAVYKQESA-N
MW290.37 g/mol
LogP0.81
Rot. Bonds3

About 2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone

2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone (PubChem CID 89010099) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone.

Molecular Properties

Compound Name2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone
PubChem CID89010099
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone
SMILES[H]/N=C(\C(=O)N1CCN(C)C(C)C1)c1ccc(OC)cc1N
InChIInChI=1S/C15H22N4O2/c1-10-9-19(7-6-18(10)2)15(20)14(17)12-5-4-11(21-3)8-13(12)16/h4-5,8,10,17H,6-7,9,16H2,1-3H3/b17-14-
InChIKeyHRVDJPFVCPVDSH-VKAVYKQESA-N
XLogP0.81
TPSA82.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone?
The IUPAC name of 2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone (CID 89010099) is 2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone.
What is the SMILES notation for 2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone?
The canonical SMILES for 2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone is [H]/N=C(\C(=O)N1CCN(C)C(C)C1)c1ccc(OC)cc1N.
What is the InChIKey of 2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone?
The InChIKey is HRVDJPFVCPVDSH-VKAVYKQESA-N. The full InChI is InChI=1S/C15H22N4O2/c1-10-9-19(7-6-18(10)2)15(20)14(17)12-5-4-11(21-3)8-13(12)16/h4-5,8,10,17H,6-7,9,16H2,1-3H3/b17-14-.
What are the key properties of 2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone?
2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone has a molecular weight of 290.37 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)-2-iminoethanone is sourced from PubChem (CID 89010099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).