4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol

C17H28N2O3 — CID 171273795

IUPAC4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@@H](N2CCNCC2)C(C)(C)C)cc(OC)c1O
InChIInChI=1S/C17H28N2O3/c1-17(2,3)16(19-8-6-18-7-9-19)12-10-13(21-4)15(20)14(11-12)22-5/h10-11,16,18,20H,6-9H2,1-5H3/t16-/m1/s1
InChIKeyGKKLSEXQCHYZDC-MRXNPFEDSA-N
MW308.42 g/mol
LogP2.40
Rot. Bonds4

About 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol

4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol (PubChem CID 171273795) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol
PubChem CID171273795
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol
SMILESCOc1cc([C@@H](N2CCNCC2)C(C)(C)C)cc(OC)c1O
InChIInChI=1S/C17H28N2O3/c1-17(2,3)16(19-8-6-18-7-9-19)12-10-13(21-4)15(20)14(11-12)22-5/h10-11,16,18,20H,6-9H2,1-5H3/t16-/m1/s1
InChIKeyGKKLSEXQCHYZDC-MRXNPFEDSA-N
XLogP2.40
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol;dihydrochloride
CID 171296210
2,6-dimethoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171175188
1-[(1S)-2,2-dimethyl-1-(3,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273651
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol
CID 171279436
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171275614
5-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol
CID 171273410
1-[(1S)-1-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropyl]piperazine
CID 171164988
2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171272285
2,6-dibromo-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171286577
3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride
CID 171299109
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171286398

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol (CID 171273795) is 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol is COc1cc([C@@H](N2CCNCC2)C(C)(C)C)cc(OC)c1O.
What is the InChIKey of 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol?
The InChIKey is GKKLSEXQCHYZDC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-17(2,3)16(19-8-6-18-7-9-19)12-10-13(21-4)15(20)14(11-12)22-5/h10-11,16,18,20H,6-9H2,1-5H3/t16-/m1/s1.
What are the key properties of 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol?
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol has a molecular weight of 308.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 171273795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).