2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate

C26H42N2O4 — CID 69128974

IUPAC2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(O)(c2ccc(OCCCN3CCCC(C)(C)C3)cc2)CC1
InChIInChI=1S/C26H42N2O4/c1-21(2)19-32-24(29)28-16-12-26(30,13-17-28)22-7-9-23(10-8-22)31-18-6-15-27-14-5-11-25(3,4)20-27/h7-10,21,30H,5-6,11-20H2,1-4H3
InChIKeyDKJRRXQKUMGWKL-UHFFFAOYSA-N
MW446.63 g/mol
LogP4.65
Rot. Bonds8

About 2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate

2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 69128974) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID69128974
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(O)(c2ccc(OCCCN3CCCC(C)(C)C3)cc2)CC1
InChIInChI=1S/C26H42N2O4/c1-21(2)19-32-24(29)28-16-12-26(30,13-17-28)22-7-9-23(10-8-22)31-18-6-15-27-14-5-11-25(3,4)20-27/h7-10,21,30H,5-6,11-20H2,1-4H3
InChIKeyDKJRRXQKUMGWKL-UHFFFAOYSA-N
XLogP4.65
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.65
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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Related Compounds

2-tert-butyl-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylic acid
CID 67348211
3,3-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 91162955
2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569006
3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidin-3-ol
CID 115873813
ethyl 4-hydroxy-4-(4-methylphenyl)piperidine-1-carboxylate
CID 3019411
1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine
CID 142884634
2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446952
3-methyl-1-(3-naphthalen-2-yloxypropyl)piperidin-3-ol
CID 146124310
ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate
CID 143132641
1-benzyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-4-ol;methane
CID 159080609
4-(4-propoxyphenyl)-1-propylpiperidin-4-ol
CID 62795398
3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 63136652

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate (CID 69128974) is 2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate is CC(C)COC(=O)N1CCC(O)(c2ccc(OCCCN3CCCC(C)(C)C3)cc2)CC1.
What is the InChIKey of 2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is DKJRRXQKUMGWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-21(2)19-32-24(29)28-16-12-26(30,13-17-28)22-7-9-23(10-8-22)31-18-6-15-27-14-5-11-25(3,4)20-27/h7-10,21,30H,5-6,11-20H2,1-4H3.
What are the key properties of 2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate?
2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 446.63 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 69128974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).