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

C28H36ClNO3 — CID 59225945

IUPACmethyl 5-[4-[(3-chlorophenyl)methylidene]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/C28H36ClNO3/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/h5,7-12,19-21H,6,13-18H2,1-4H3
InChIKeyCCWKUPZYSLXMJO-UHFFFAOYSA-N
MW470.05 g/mol
LogP6.38
Rot. Bonds9

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

methyl 5-[4-[(3-chlorophenyl)methylidene]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate (PubChem CID 59225945) has the molecular formula C28H36ClNO3 and a molecular weight of 470.05 g/mol. Its IUPAC name is methyl 5-[4-[(3-chlorophenyl)methylidene]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 5-[4-[(3-chlorophenyl)methylidene]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate
PubChem CID59225945
Molecular FormulaC28H36ClNO3
Molecular Weight470.05 g/mol
Exact Mass469.24
IUPAC Namemethyl 5-[4-[(3-chlorophenyl)methylidene]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/C28H36ClNO3/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/h5,7-12,19-21H,6,13-18H2,1-4H3
InChIKeyCCWKUPZYSLXMJO-UHFFFAOYSA-N
XLogP6.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.05
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 5-[4-[(3-chlorophenyl)methyl]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate
CID 46186236
methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate
CID 44577927
4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid
CID 122029416
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
1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea
CID 4150594
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
(E)-3-(3-chlorophenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 47209384
2-(3-chlorophenoxy)-N-(2-piperazin-1-ylethyl)propanamide
CID 62048123
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587355
(E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide
CID 27397147
methyl 2-ethyl-5-[4-[3-(4-methoxyphenyl)phenyl]piperazin-1-yl]-2-phenylpentanoate
CID 139943242

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(3-chlorophenyl)methylidene]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
The IUPAC name of methyl 5-[4-[(3-chlorophenyl)methylidene]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate (CID 59225945) is methyl 5-[4-[(3-chlorophenyl)methylidene]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl 5-[4-[(3-chlorophenyl)methylidene]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
The canonical SMILES for methyl 5-[4-[(3-chlorophenyl)methylidene]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)methylidene]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
The InChIKey is CCWKUPZYSLXMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClNO3/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/h5,7-12,19-21H,6,13-18H2,1-4H3.
What are the key properties of methyl 5-[4-[(3-chlorophenyl)methylidene]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate?
methyl 5-[4-[(3-chlorophenyl)methylidene]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate has a molecular weight of 470.05 g/mol, XLogP of 6.38, 9 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)methylidene]piperidin-1-yl]-2-(4-methoxyphenyl)-2-propan-2-ylpentanoate is sourced from PubChem (CID 59225945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).