1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine

C21H33N3O — CID 167265023

IUPAC1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine
SMILESC=C(C)c1cc(C)c(N2CCN(CCOCC)CC2)cc1/C(C)=N/C
InChIInChI=1S/C21H33N3O/c1-7-25-13-12-23-8-10-24(11-9-23)21-15-20(18(5)22-6)19(16(2)3)14-17(21)4/h14-15H,2,7-13H2,1,3-6H3/b22-18+
InChIKeyIATCFRSHIJRSLB-RELWKKBWSA-N
MW343.52 g/mol
LogP3.63
Rot. Bonds7

About 1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine

1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine (PubChem CID 167265023) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is 1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine.

Molecular Properties

Compound Name1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine
PubChem CID167265023
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine
SMILESC=C(C)c1cc(C)c(N2CCN(CCOCC)CC2)cc1/C(C)=N/C
InChIInChI=1S/C21H33N3O/c1-7-25-13-12-23-8-10-24(11-9-23)21-15-20(18(5)22-6)19(16(2)3)14-17(21)4/h14-15H,2,7-13H2,1,3-6H3/b22-18+
InChIKeyIATCFRSHIJRSLB-RELWKKBWSA-N
XLogP3.63
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 169130815
N'-[5-[4-amino-3-(C,N-dimethylcarbonimidoyl)-5-morpholin-4-ylphenyl]-2-fluoro-4-methylphenyl]butane-1,4-diamine
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4-(3,4,5-Trimethylphenyl)morpholine
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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine?
The IUPAC name of 1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine (CID 167265023) is 1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine.
What is the SMILES notation for 1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine?
The canonical SMILES for 1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine is C=C(C)c1cc(C)c(N2CCN(CCOCC)CC2)cc1/C(C)=N/C.
What is the InChIKey of 1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine?
The InChIKey is IATCFRSHIJRSLB-RELWKKBWSA-N. The full InChI is InChI=1S/C21H33N3O/c1-7-25-13-12-23-8-10-24(11-9-23)21-15-20(18(5)22-6)19(16(2)3)14-17(21)4/h14-15H,2,7-13H2,1,3-6H3/b22-18+.
What are the key properties of 1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine?
1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine has a molecular weight of 343.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-ethoxyethyl)piperazin-1-yl]-4-methyl-2-prop-1-en-2-ylphenyl]-N-methylethanimine is sourced from PubChem (CID 167265023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).