methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate

C18H21ClN2O3 — CID 8591079

IUPACmethyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(c3cc(Cl)ccc3C)CC2)o1
InChIInChI=1S/C18H21ClN2O3/c1-13-3-4-14(19)11-16(13)21-9-7-20(8-10-21)12-15-5-6-17(24-15)18(22)23-2/h3-6,11H,7-10,12H2,1-2H3
InChIKeyHSVRPRLOHMRBNR-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.35
Rot. Bonds4

About methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate (PubChem CID 8591079) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate
PubChem CID8591079
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Namemethyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(c3cc(Cl)ccc3C)CC2)o1
InChIInChI=1S/C18H21ClN2O3/c1-13-3-4-14(19)11-16(13)21-9-7-20(8-10-21)12-15-5-6-17(24-15)18(22)23-2/h3-6,11H,7-10,12H2,1-2H3
InChIKeyHSVRPRLOHMRBNR-UHFFFAOYSA-N
XLogP3.35
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate (CID 8591079) is methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2CCN(c3cc(Cl)ccc3C)CC2)o1.
What is the InChIKey of methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is HSVRPRLOHMRBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-13-3-4-14(19)11-16(13)21-9-7-20(8-10-21)12-15-5-6-17(24-15)18(22)23-2/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 348.83 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 8591079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).