1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one

C19H30N2O2 — CID 110426711

IUPAC1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCCOc1ccccc1CN1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C19H30N2O2/c1-5-23-17-9-7-6-8-16(17)15-20-10-12-21(13-11-20)18(22)14-19(2,3)4/h6-9H,5,10-15H2,1-4H3
InChIKeyNROMCTKCOQJMTM-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.17
Rot. Bonds5

About 1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 110426711) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID110426711
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCCOc1ccccc1CN1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C19H30N2O2/c1-5-23-17-9-7-6-8-16(17)15-20-10-12-21(13-11-20)18(22)14-19(2,3)4/h6-9H,5,10-15H2,1-4H3
InChIKeyNROMCTKCOQJMTM-UHFFFAOYSA-N
XLogP3.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110360001
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110613299
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 110360003
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 127032087
4-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 110613303
4-[(2-ethoxyphenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 110357392
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110638323
1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328320
1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide
CID 110098469
1-(4-benzylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 2476156
(E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one
CID 110618858

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 110426711) is 1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one is CCOc1ccccc1CN1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is NROMCTKCOQJMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-5-23-17-9-7-6-8-16(17)15-20-10-12-21(13-11-20)18(22)14-19(2,3)4/h6-9H,5,10-15H2,1-4H3.
What are the key properties of 1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 318.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110426711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).