methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate

C28H38ClNO3 — CID 46186236

IUPACmethyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN1CCC(Cc2cccc(Cl)c2)CC1)(c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C28H38ClNO3/c1-21(2)28(27(31)33-4,24-9-11-26(32-3)12-10-24)15-6-16-30-17-13-22(14-18-30)19-23-7-5-8-25(29)20-23/h5,7-12,20-22H,6,13-19H2,1-4H3
InChIKeySUAZJIAKVKAEHY-UHFFFAOYSA-N
MW472.07 g/mol
LogP6.15
Rot. Bonds10

About methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate

methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate (PubChem CID 46186236) has the molecular formula C28H38ClNO3 and a molecular weight of 472.07 g/mol. Its IUPAC name is methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate
PubChem CID46186236
Molecular FormulaC28H38ClNO3
Molecular Weight472.07 g/mol
Exact Mass471.25
IUPAC Namemethyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN1CCC(Cc2cccc(Cl)c2)CC1)(c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C28H38ClNO3/c1-21(2)28(27(31)33-4,24-9-11-26(32-3)12-10-24)15-6-16-30-17-13-22(14-18-30)19-23-7-5-8-25(29)20-23/h5,7-12,20-22H,6,13-19H2,1-4H3
InChIKeySUAZJIAKVKAEHY-UHFFFAOYSA-N
XLogP6.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.07
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate with MolForge

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Related Compounds

methyl 2-(4-methoxyphenyl)-5-[4-[(2-methylphenyl)methyl]piperidin-1-yl]-2-propan-2-ylpentanoate
CID 46185975
methyl 5-[4-[(3-chlorophenyl)methylidene]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate
CID 59225945
methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate
CID 44577927
4-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]butan-1-ol
CID 110931792
4-butoxy-N-[3-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]propyl]benzenesulfonamide
CID 162364697
ethyl 5-[4-(3-methoxyphenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
CID 46183484
methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 15515475
4-[2-(3-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108183
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9258253
methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate
CID 166613684
1-(4-fluorophenyl)-3-[3-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393448
N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-methoxynaphthalene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
The IUPAC name of methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate (CID 46186236) is methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
The canonical SMILES for methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate is COC(=O)C(CCCN1CCC(Cc2cccc(Cl)c2)CC1)(c1ccc(OC)cc1)C(C)C.
What is the InChIKey of methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
The InChIKey is SUAZJIAKVKAEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClNO3/c1-21(2)28(27(31)33-4,24-9-11-26(32-3)12-10-24)15-6-16-30-17-13-22(14-18-30)19-23-7-5-8-25(29)20-23/h5,7-12,20-22H,6,13-19H2,1-4H3.
What are the key properties of methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate has a molecular weight of 472.07 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate is sourced from PubChem (CID 46186236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).