[[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate

C33H52N2O4 — CID 135230487

IUPAC[[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(c1ccc(C2CCC(C(OC(=O)C(C)C)C3CCCCC3)NC2)cc1)C1CCCCN1
InChIInChI=1S/C33H52N2O4/c1-5-23(4)33(37)39-31(28-13-9-10-20-34-28)26-16-14-24(15-17-26)27-18-19-29(35-21-27)30(38-32(36)22(2)3)25-11-7-6-8-12-25/h14-17,22-23,25,27-31,34-35H,5-13,18-21H2,1-4H3
InChIKeyNDFKMHHSXRBIBQ-UHFFFAOYSA-N
MW540.79 g/mol
LogP6.44
Rot. Bonds10

About [[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate

[[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate (PubChem CID 135230487) has the molecular formula C33H52N2O4 and a molecular weight of 540.79 g/mol. Its IUPAC name is [[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate.

Molecular Properties

Compound Name[[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate
PubChem CID135230487
Molecular FormulaC33H52N2O4
Molecular Weight540.79 g/mol
Exact Mass540.39
IUPAC Name[[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(c1ccc(C2CCC(C(OC(=O)C(C)C)C3CCCCC3)NC2)cc1)C1CCCCN1
InChIInChI=1S/C33H52N2O4/c1-5-23(4)33(37)39-31(28-13-9-10-20-34-28)26-16-14-24(15-17-26)27-18-19-29(35-21-27)30(38-32(36)22(2)3)25-11-7-6-8-12-25/h14-17,22-23,25,27-31,34-35H,5-13,18-21H2,1-4H3
InChIKeyNDFKMHHSXRBIBQ-UHFFFAOYSA-N
XLogP6.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate with MolForge

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Related Compounds

[cyclohexyl(piperidin-2-yl)methyl] 2-iodopropanoate
CID 134485571
[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate
CID 59254174
[cyclohexyl(phenyl)methyl] 2-methylpropanoate;propane
CID 158475695
[cyclohexyl(piperidin-2-yl)methyl] acetate;ethane
CID 155732233
[4-[acetyloxy(piperidin-2-yl)methyl]phenyl] acetate
CID 154219791
[(S)-phenyl-[(2S)-piperidin-2-yl]methyl] acetate;hydrochloride
CID 71573118
[(4-acetamidophenyl)-piperidin-2-ylmethyl] acetate;hydrochloride
CID 160711504
2-methyl-N-(1-piperidin-2-ylethyl)butanamide
CID 43523371
(4-ethoxyphenyl)-piperidin-2-ylmethanamine
CID 116935668
methyl (2R)-3-phenyl-2-[(2R)-piperidin-2-yl]propanoate
CID 10490732
methyl (2R)-2-(4-tert-butylphenyl)-2-[(2R)-piperidin-2-yl]acetate
CID 52943877
(2S)-2-(4-tert-butylphenyl)-2-[(2R)-piperidin-2-yl]acetamide
CID 10540299

Frequently Asked Questions

What is the IUPAC name of [[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate?
The IUPAC name of [[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate (CID 135230487) is [[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate.
What is the SMILES notation for [[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate?
The canonical SMILES for [[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate is CCC(C)C(=O)OC(c1ccc(C2CCC(C(OC(=O)C(C)C)C3CCCCC3)NC2)cc1)C1CCCCN1.
What is the InChIKey of [[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate?
The InChIKey is NDFKMHHSXRBIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O4/c1-5-23(4)33(37)39-31(28-13-9-10-20-34-28)26-16-14-24(15-17-26)27-18-19-29(35-21-27)30(38-32(36)22(2)3)25-11-7-6-8-12-25/h14-17,22-23,25,27-31,34-35H,5-13,18-21H2,1-4H3.
What are the key properties of [[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate?
[[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate has a molecular weight of 540.79 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[6-[cyclohexyl(2-methylpropanoyloxy)methyl]piperidin-3-yl]phenyl]-piperidin-2-ylmethyl] 2-methylbutanoate is sourced from PubChem (CID 135230487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).