cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone

C19H28N2O3 — CID 52533613

IUPACcyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESCc1ccc(OC[C@@H](O)CN2CCN(C(=O)C3CC3)CC2)c(C)c1
InChIInChI=1S/C19H28N2O3/c1-14-3-6-18(15(2)11-14)24-13-17(22)12-20-7-9-21(10-8-20)19(23)16-4-5-16/h3,6,11,16-17,22H,4-5,7-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyMTBAQTYCLHMUKP-KRWDZBQOSA-N
MW332.44 g/mol
LogP1.60
Rot. Bonds6

About cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone

cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone (PubChem CID 52533613) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone
PubChem CID52533613
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Namecyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESCc1ccc(OC[C@@H](O)CN2CCN(C(=O)C3CC3)CC2)c(C)c1
InChIInChI=1S/C19H28N2O3/c1-14-3-6-18(15(2)11-14)24-13-17(22)12-20-7-9-21(10-8-20)19(23)16-4-5-16/h3,6,11,16-17,22H,4-5,7-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyMTBAQTYCLHMUKP-KRWDZBQOSA-N
XLogP1.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

N-[1-[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]-N-methylacetamide
CID 110910642
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
1-(2,4-dimethylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2770308
cyclopropyl-[4-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]methanone
CID 2535934
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride
CID 21237602
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 30629645
[4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 26007286
(2R)-1-(2,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1325318
2-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46634139
1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one
CID 110899794
(2R)-1-(2,4-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1036651

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone (CID 52533613) is cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone is Cc1ccc(OC[C@@H](O)CN2CCN(C(=O)C3CC3)CC2)c(C)c1.
What is the InChIKey of cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone?
The InChIKey is MTBAQTYCLHMUKP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14-3-6-18(15(2)11-14)24-13-17(22)12-20-7-9-21(10-8-20)19(23)16-4-5-16/h3,6,11,16-17,22H,4-5,7-10,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone has a molecular weight of 332.44 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone is sourced from PubChem (CID 52533613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).