tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate

C29H38Cl2N2O3 — CID 69260707

IUPACtert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate
SMILESCc1c(Cl)ccc(OC2CCN(CC3CCN(c4cccc(C(=O)OC(C)(C)C)c4)CC3)CC2)c1Cl
InChIInChI=1S/C29H38Cl2N2O3/c1-20-25(30)8-9-26(27(20)31)35-24-12-14-32(15-13-24)19-21-10-16-33(17-11-21)23-7-5-6-22(18-23)28(34)36-29(2,3)4/h5-9,18,21,24H,10-17,19H2,1-4H3
InChIKeyZAJBEAPPSSBVDM-UHFFFAOYSA-N
MW533.54 g/mol
LogP7.02
Rot. Bonds6

About tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate

tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate (PubChem CID 69260707) has the molecular formula C29H38Cl2N2O3 and a molecular weight of 533.54 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate
PubChem CID69260707
Molecular FormulaC29H38Cl2N2O3
Molecular Weight533.54 g/mol
Exact Mass532.23
IUPAC Nametert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate
SMILESCc1c(Cl)ccc(OC2CCN(CC3CCN(c4cccc(C(=O)OC(C)(C)C)c4)CC3)CC2)c1Cl
InChIInChI=1S/C29H38Cl2N2O3/c1-20-25(30)8-9-26(27(20)31)35-24-12-14-32(15-13-24)19-21-10-16-33(17-11-21)23-7-5-6-22(18-23)28(34)36-29(2,3)4/h5-9,18,21,24H,10-17,19H2,1-4H3
InChIKeyZAJBEAPPSSBVDM-UHFFFAOYSA-N
XLogP7.02
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.54
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate?
The IUPAC name of tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate (CID 69260707) is tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate?
The canonical SMILES for tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate is Cc1c(Cl)ccc(OC2CCN(CC3CCN(c4cccc(C(=O)OC(C)(C)C)c4)CC3)CC2)c1Cl.
What is the InChIKey of tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate?
The InChIKey is ZAJBEAPPSSBVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N2O3/c1-20-25(30)8-9-26(27(20)31)35-24-12-14-32(15-13-24)19-21-10-16-33(17-11-21)23-7-5-6-22(18-23)28(34)36-29(2,3)4/h5-9,18,21,24H,10-17,19H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate?
tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate has a molecular weight of 533.54 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 69260707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).