3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal

C19H30N2O2 — CID 87693965

IUPAC3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal
SMILESCCOCCN1CCN(c2cccc(CC(C)(C)C=O)c2)CC1
InChIInChI=1S/C19H30N2O2/c1-4-23-13-12-20-8-10-21(11-9-20)18-7-5-6-17(14-18)15-19(2,3)16-22/h5-7,14,16H,4,8-13,15H2,1-3H3
InChIKeyMZTUCOQRRPKCOR-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.61
Rot. Bonds8

About 3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal

3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal (PubChem CID 87693965) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal
PubChem CID87693965
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal
SMILESCCOCCN1CCN(c2cccc(CC(C)(C)C=O)c2)CC1
InChIInChI=1S/C19H30N2O2/c1-4-23-13-12-20-8-10-21(11-9-20)18-7-5-6-17(14-18)15-19(2,3)16-22/h5-7,14,16H,4,8-13,15H2,1-3H3
InChIKeyMZTUCOQRRPKCOR-UHFFFAOYSA-N
XLogP2.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-ethylpiperazin-1-yl)phenyl]-2,2-dimethylpropanal
CID 87694159
[3-(4-propylpiperazin-1-yl)phenyl]methanamine
CID 102813325
3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline
CID 115942867
N-[[4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]methyl]-2-methylpropan-2-amine
CID 155109476
propyl 2-methyl-2-phenyl-5-[4-(3-phenylphenyl)piperazin-1-yl]pentanoate
CID 139943243
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111763348
2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861
N-[1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]ethyl]-2-methylpropan-2-amine
CID 135179274
2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethoxy]ethanamine
CID 79479255
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
3-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]aniline
CID 61484816

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal?
The IUPAC name of 3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal (CID 87693965) is 3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal?
The canonical SMILES for 3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal is CCOCCN1CCN(c2cccc(CC(C)(C)C=O)c2)CC1.
What is the InChIKey of 3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal?
The InChIKey is MZTUCOQRRPKCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-4-23-13-12-20-8-10-21(11-9-20)18-7-5-6-17(14-18)15-19(2,3)16-22/h5-7,14,16H,4,8-13,15H2,1-3H3.
What are the key properties of 3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal?
3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal has a molecular weight of 318.46 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanal is sourced from PubChem (CID 87693965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).