2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate

C24H38N2O5 — CID 52935557

IUPAC2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCOc1cc(CNC(=O)C2CCN(C(=O)OC(CC(C)C)CC(C)C)CC2)ccc1O
InChIInChI=1S/C24H38N2O5/c1-16(2)12-20(13-17(3)4)31-24(29)26-10-8-19(9-11-26)23(28)25-15-18-6-7-21(27)22(14-18)30-5/h6-7,14,16-17,19-20,27H,8-13,15H2,1-5H3,(H,25,28)
InChIKeyXWHMRWLJASKGMU-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.33
Rot. Bonds9

About 2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate

2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 52935557) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID52935557
Molecular FormulaC24H38N2O5
Molecular Weight434.58 g/mol
Exact Mass434.28
IUPAC Name2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCOc1cc(CNC(=O)C2CCN(C(=O)OC(CC(C)C)CC(C)C)CC2)ccc1O
InChIInChI=1S/C24H38N2O5/c1-16(2)12-20(13-17(3)4)31-24(29)26-10-8-19(9-11-26)23(28)25-15-18-6-7-21(27)22(14-18)30-5/h6-7,14,16-17,19-20,27H,8-13,15H2,1-5H3,(H,25,28)
InChIKeyXWHMRWLJASKGMU-UHFFFAOYSA-N
XLogP4.33
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate (CID 52935557) is 2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate is COc1cc(CNC(=O)C2CCN(C(=O)OC(CC(C)C)CC(C)C)CC2)ccc1O.
What is the InChIKey of 2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is XWHMRWLJASKGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O5/c1-16(2)12-20(13-17(3)4)31-24(29)26-10-8-19(9-11-26)23(28)25-15-18-6-7-21(27)22(14-18)30-5/h6-7,14,16-17,19-20,27H,8-13,15H2,1-5H3,(H,25,28).
What are the key properties of 2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 52935557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).