tert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate

C24H39ClN2O4 — CID 18437105

IUPACtert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate
SMILESCCN(CC)CCOCC1(C)CN(C(=O)OC(C)(C)C)CCC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H39ClN2O4/c1-7-26(8-2)15-16-30-18-23(6)17-27(21(28)31-22(3,4)5)14-13-24(23,29)19-9-11-20(25)12-10-19/h9-12,29H,7-8,13-18H2,1-6H3
InChIKeyMLCFDTYNOUNLQN-UHFFFAOYSA-N
MW455.04 g/mol
LogP4.53
Rot. Bonds8

About tert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate

tert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate (PubChem CID 18437105) has the molecular formula C24H39ClN2O4 and a molecular weight of 455.04 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate
PubChem CID18437105
Molecular FormulaC24H39ClN2O4
Molecular Weight455.04 g/mol
Exact Mass454.26
IUPAC Nametert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate
SMILESCCN(CC)CCOCC1(C)CN(C(=O)OC(C)(C)C)CCC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H39ClN2O4/c1-7-26(8-2)15-16-30-18-23(6)17-27(21(28)31-22(3,4)5)14-13-24(23,29)19-9-11-20(25)12-10-19/h9-12,29H,7-8,13-18H2,1-6H3
InChIKeyMLCFDTYNOUNLQN-UHFFFAOYSA-N
XLogP4.53
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.04
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate (CID 18437105) is tert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate is CCN(CC)CCOCC1(C)CN(C(=O)OC(C)(C)C)CCC1(O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate?
The InChIKey is MLCFDTYNOUNLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClN2O4/c1-7-26(8-2)15-16-30-18-23(6)17-27(21(28)31-22(3,4)5)14-13-24(23,29)19-9-11-20(25)12-10-19/h9-12,29H,7-8,13-18H2,1-6H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate?
tert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate has a molecular weight of 455.04 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-3-[2-(diethylamino)ethoxymethyl]-4-hydroxy-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 18437105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).