2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone

C31H41ClN2O3 — CID 110080555

IUPAC2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(OCC2(CC(=O)N3CCCCC3)CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)ccc1Cl
InChIInChI=1S/C31H41ClN2O3/c1-23-20-26(12-13-27(23)32)37-22-31(21-28(35)33-16-6-5-7-17-33)14-18-34(19-15-31)29(36)24-8-10-25(11-9-24)30(2,3)4/h8-13,20H,5-7,14-19,21-22H2,1-4H3
InChIKeyADGAVSAOTFSEDC-UHFFFAOYSA-N
MW525.13 g/mol
LogP6.65
Rot. Bonds6

About 2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone

2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 110080555) has the molecular formula C31H41ClN2O3 and a molecular weight of 525.13 g/mol. Its IUPAC name is 2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID110080555
Molecular FormulaC31H41ClN2O3
Molecular Weight525.13 g/mol
Exact Mass524.28
IUPAC Name2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(OCC2(CC(=O)N3CCCCC3)CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)ccc1Cl
InChIInChI=1S/C31H41ClN2O3/c1-23-20-26(12-13-27(23)32)37-22-31(21-28(35)33-16-6-5-7-17-33)14-18-34(19-15-31)29(36)24-8-10-25(11-9-24)30(2,3)4/h8-13,20H,5-7,14-19,21-22H2,1-4H3
InChIKeyADGAVSAOTFSEDC-UHFFFAOYSA-N
XLogP6.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.13
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080569
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080830
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080592
2-[4-benzoyl-2-[(4-chloro-3-methylphenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 132767864
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080576
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 124947959
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080610
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959001
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081641
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylacetamide
CID 110080490

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone (CID 110080555) is 2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone is Cc1cc(OCC2(CC(=O)N3CCCCC3)CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)ccc1Cl.
What is the InChIKey of 2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is ADGAVSAOTFSEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN2O3/c1-23-20-26(12-13-27(23)32)37-22-31(21-28(35)33-16-6-5-7-17-33)14-18-34(19-15-31)29(36)24-8-10-25(11-9-24)30(2,3)4/h8-13,20H,5-7,14-19,21-22H2,1-4H3.
What are the key properties of 2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone?
2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 525.13 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylbenzoyl)-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110080555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).