methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate

C14H19ClN2O4 — CID 126840899

IUPACmethyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cc(OC)c(O)cc2Cl)CC1
InChIInChI=1S/C14H19ClN2O4/c1-20-13-7-10(11(15)8-12(13)18)9-16-3-5-17(6-4-16)14(19)21-2/h7-8,18H,3-6,9H2,1-2H3
InChIKeyWHXQGTSRWGTRPF-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.94
Rot. Bonds3

About methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate

methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 126840899) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID126840899
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Namemethyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cc(OC)c(O)cc2Cl)CC1
InChIInChI=1S/C14H19ClN2O4/c1-20-13-7-10(11(15)8-12(13)18)9-16-3-5-17(6-4-16)14(19)21-2/h7-8,18H,3-6,9H2,1-2H3
InChIKeyWHXQGTSRWGTRPF-UHFFFAOYSA-N
XLogP1.94
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-methoxy-4-(piperazin-1-ylmethyl)phenol
CID 117395379
5-chloro-2-methoxy-4-[[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methyl]phenol
CID 29180657
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 4962199
5-chloro-2-methoxy-4-[[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]phenol
CID 28736729
N-(2,4-dichlorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 17184642
5-chloro-4-(chloromethyl)-2-methoxyphenol
CID 131191143
6-chlorohexyl 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate
CID 6734023
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine
CID 77082738
5-chloro-2-methoxy-4-(2-piperazin-1-ylethyl)phenol
CID 117430088
(5-chloro-2-hydroxyphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31606232
methyl 4-[(2,4,6-trimethylphenyl)methyl]piperazine-1-carboxylate
CID 48558731

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate (CID 126840899) is methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2cc(OC)c(O)cc2Cl)CC1.
What is the InChIKey of methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is WHXQGTSRWGTRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-20-13-7-10(11(15)8-12(13)18)9-16-3-5-17(6-4-16)14(19)21-2/h7-8,18H,3-6,9H2,1-2H3.
What are the key properties of methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate?
methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 314.77 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 126840899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).