[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate

C20H22ClNO2 — CID 18919825

IUPAC[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H22ClNO2/c1-15-2-6-17(7-3-15)20(23)24-19-10-12-22(13-11-19)14-16-4-8-18(21)9-5-16/h2-9,19H,10-14H2,1H3
InChIKeyMRDSLUHUCVBPOM-UHFFFAOYSA-N
MW343.85 g/mol
LogP4.47
Rot. Bonds4

About [1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate

[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate (PubChem CID 18919825) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate
PubChem CID18919825
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H22ClNO2/c1-15-2-6-17(7-3-15)20(23)24-19-10-12-22(13-11-19)14-16-4-8-18(21)9-5-16/h2-9,19H,10-14H2,1H3
InChIKeyMRDSLUHUCVBPOM-UHFFFAOYSA-N
XLogP4.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate?
The IUPAC name of [1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate (CID 18919825) is [1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate is Cc1ccc(C(=O)OC2CCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate?
The InChIKey is MRDSLUHUCVBPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-15-2-6-17(7-3-15)20(23)24-19-10-12-22(13-11-19)14-16-4-8-18(21)9-5-16/h2-9,19H,10-14H2,1H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate?
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate has a molecular weight of 343.85 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-methylbenzoate is sourced from PubChem (CID 18919825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).