[(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol

C16H25ClN2O3 — CID 99973684

IUPAC[(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol
SMILESCCOc1cc(CN2CCN(C)[C@@H](CO)C2)c(Cl)cc1OC
InChIInChI=1S/C16H25ClN2O3/c1-4-22-16-7-12(14(17)8-15(16)21-3)9-19-6-5-18(2)13(10-19)11-20/h7-8,13,20H,4-6,9-11H2,1-3H3/t13-/m1/s1
InChIKeyJUDDLRVKSIXXRE-CYBMUJFWSA-N
MW328.84 g/mol
LogP1.86
Rot. Bonds6

About [(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol

[(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol (PubChem CID 99973684) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is [(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol
PubChem CID99973684
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Name[(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol
SMILESCCOc1cc(CN2CCN(C)[C@@H](CO)C2)c(Cl)cc1OC
InChIInChI=1S/C16H25ClN2O3/c1-4-22-16-7-12(14(17)8-15(16)21-3)9-19-6-5-18(2)13(10-19)11-20/h7-8,13,20H,4-6,9-11H2,1-3H3/t13-/m1/s1
InChIKeyJUDDLRVKSIXXRE-CYBMUJFWSA-N
XLogP1.86
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]piperazine-1-sulfonamide
CID 77089726
(3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133111724
(3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134712962
[(2R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]methanol
CID 99960060
1-[[2-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]piperazine
CID 117495710
[(2S,3R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-phenylmorpholin-2-yl]methanol
CID 134703932
3-[4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyridazine
CID 50964261
[(3R)-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]morpholin-3-yl]methanol
CID 99935125
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine
CID 77082738
[4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl]-1-methylpiperazin-2-yl]methanol
CID 77080984
(1S,9S)-11-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118778187
(1S,5R)-7-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135094383

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol?
The IUPAC name of [(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol (CID 99973684) is [(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol.
What is the SMILES notation for [(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol?
The canonical SMILES for [(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol is CCOc1cc(CN2CCN(C)[C@@H](CO)C2)c(Cl)cc1OC.
What is the InChIKey of [(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol?
The InChIKey is JUDDLRVKSIXXRE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25ClN2O3/c1-4-22-16-7-12(14(17)8-15(16)21-3)9-19-6-5-18(2)13(10-19)11-20/h7-8,13,20H,4-6,9-11H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol?
[(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol has a molecular weight of 328.84 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol is sourced from PubChem (CID 99973684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).