methyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate

C29H32N2O3 — CID 162370307

IUPACmethyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C29H32N2O3/c1-34-29(33)27-13-9-25(10-14-27)24-7-11-26(12-8-24)28(32)30-18-15-22-16-19-31(20-17-22)21-23-5-3-2-4-6-23/h2-14,22H,15-21H2,1H3,(H,30,32)
InChIKeyPERNPHVSXDNDJP-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.17
Rot. Bonds8

About methyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate

methyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate (PubChem CID 162370307) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is methyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate
PubChem CID162370307
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Namemethyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C29H32N2O3/c1-34-29(33)27-13-9-25(10-14-27)24-7-11-26(12-8-24)28(32)30-18-15-22-16-19-31(20-17-22)21-23-5-3-2-4-6-23/h2-14,22H,15-21H2,1H3,(H,30,32)
InChIKeyPERNPHVSXDNDJP-UHFFFAOYSA-N
XLogP5.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate (CID 162370307) is methyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate?
The InChIKey is PERNPHVSXDNDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-34-29(33)27-13-9-25(10-14-27)24-7-11-26(12-8-24)28(32)30-18-15-22-16-19-31(20-17-22)21-23-5-3-2-4-6-23/h2-14,22H,15-21H2,1H3,(H,30,32).
What are the key properties of methyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate?
methyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate has a molecular weight of 456.59 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]phenyl]benzoate is sourced from PubChem (CID 162370307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).