ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride

C17H26Cl2N2O4 — CID 2770585

IUPACethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COCc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C17H25ClN2O4.ClH/c1-2-24-17(22)20-9-7-19(8-10-20)11-16(21)13-23-12-14-3-5-15(18)6-4-14;/h3-6,16,21H,2,7-13H2,1H3;1H
InChIKeyDMLZAMSAHFMKBM-UHFFFAOYSA-N
MW393.31 g/mol
LogP2.41
Rot. Bonds7

About ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 2770585) has the molecular formula C17H26Cl2N2O4 and a molecular weight of 393.31 g/mol. Its IUPAC name is ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
PubChem CID2770585
Molecular FormulaC17H26Cl2N2O4
Molecular Weight393.31 g/mol
Exact Mass392.13
IUPAC Nameethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COCc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C17H25ClN2O4.ClH/c1-2-24-17(22)20-9-7-19(8-10-20)11-16(21)13-23-12-14-3-5-15(18)6-4-14;/h3-6,16,21H,2,7-13H2,1H3;1H
InChIKeyDMLZAMSAHFMKBM-UHFFFAOYSA-N
XLogP2.41
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride (CID 2770585) is ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CC(O)COCc2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is DMLZAMSAHFMKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O4.ClH/c1-2-24-17(22)20-9-7-19(8-10-20)11-16(21)13-23-12-14-3-5-15(18)6-4-14;/h3-6,16,21H,2,7-13H2,1H3;1H.
What are the key properties of ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 393.31 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 2770585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).