methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate

C19H23ClN2O3 — CID 8591071

IUPACmethyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(c3cc(Cl)ccc3C)CC2)oc1C
InChIInChI=1S/C19H23ClN2O3/c1-13-4-5-15(20)10-18(13)22-8-6-21(7-9-22)12-16-11-17(14(2)25-16)19(23)24-3/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyIYPXCNOMJJRDEJ-UHFFFAOYSA-N
MW362.86 g/mol
LogP3.66
Rot. Bonds4

About methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate (PubChem CID 8591071) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
PubChem CID8591071
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Namemethyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(c3cc(Cl)ccc3C)CC2)oc1C
InChIInChI=1S/C19H23ClN2O3/c1-13-4-5-15(20)10-18(13)22-8-6-21(7-9-22)12-16-11-17(14(2)25-16)19(23)24-3/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyIYPXCNOMJJRDEJ-UHFFFAOYSA-N
XLogP3.66
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9389658
methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]furan-2-carboxylate
CID 8591079
methyl 5-[[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 78898993
methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate
CID 78845691
methyl 2-methyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]furan-3-carboxylate
CID 78848702
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219136
ethyl 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]piperidine-4-carboxylate
CID 78789920
methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107631953
methyl 5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylate
CID 120781800
methyl 6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 50925682
methyl 2-methyl-5-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]furan-3-carboxylate
CID 111394653
[3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]methanol
CID 166308022

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate (CID 8591071) is methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN2CCN(c3cc(Cl)ccc3C)CC2)oc1C.
What is the InChIKey of methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is IYPXCNOMJJRDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-13-4-5-15(20)10-18(13)22-8-6-21(7-9-22)12-16-11-17(14(2)25-16)19(23)24-3/h4-5,10-11H,6-9,12H2,1-3H3.
What are the key properties of methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 362.86 g/mol, XLogP of 3.66, 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]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 8591071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).