(E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine

C21H28N4O — CID 11221906

IUPAC(E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine
SMILESCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(C)c(C)c1
InChIInChI=1S/C21H28N4O/c1-17-7-8-19(16-18(17)2)20(23-26-3)9-11-24-12-14-25(15-13-24)21-6-4-5-10-22-21/h4-8,10,16H,9,11-15H2,1-3H3/b23-20+
InChIKeyMRMGHZXOIGVEQW-BSYVCWPDSA-N
MW352.48 g/mol
LogP3.26
Rot. Bonds6

About (E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine

(E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine (PubChem CID 11221906) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine.

Molecular Properties

Compound Name(E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine
PubChem CID11221906
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine
SMILESCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(C)c(C)c1
InChIInChI=1S/C21H28N4O/c1-17-7-8-19(16-18(17)2)20(23-26-3)9-11-24-12-14-25(15-13-24)21-6-4-5-10-22-21/h4-8,10,16H,9,11-15H2,1-3H3/b23-20+
InChIKeyMRMGHZXOIGVEQW-BSYVCWPDSA-N
XLogP3.26
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine with MolForge

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Related Compounds

(Z)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine
CID 11416883
N-methoxy-1-(2-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine
CID 72966378
2-[(Z)-[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile
CID 57440114
2-[(E)-[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile
CID 11849229
2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile
CID 73125422
(NE)-N-[1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butylidene]hydroxylamine
CID 11849818
N'-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propanimidamide
CID 24690721
1-(4-chlorophenyl)-N-methoxy-3-(3-pyridin-2-ylpiperidin-1-yl)propan-1-imine
CID 73081244
(NZ)-N-[1-(4-fluorophenyl)-4-(4-pyridin-2-yl-1,4-diazepan-1-yl)butylidene]hydroxylamine
CID 155561279
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 86924247
2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine;tetrahydrochloride
CID 23627586
methyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
CID 6469766

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine?
The IUPAC name of (E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine (CID 11221906) is (E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine.
What is the SMILES notation for (E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine?
The canonical SMILES for (E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine is CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(C)c(C)c1.
What is the InChIKey of (E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine?
The InChIKey is MRMGHZXOIGVEQW-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H28N4O/c1-17-7-8-19(16-18(17)2)20(23-26-3)9-11-24-12-14-25(15-13-24)21-6-4-5-10-22-21/h4-8,10,16H,9,11-15H2,1-3H3/b23-20+.
What are the key properties of (E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine?
(E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine has a molecular weight of 352.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethylphenyl)-N-methoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-imine is sourced from PubChem (CID 11221906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).