propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate

C36H46N2O3 — CID 22995548

IUPACpropan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
SMILESCCC(CCCN1CCC(NC(=O)c2ccccc2-c2cccc(C)c2)CC1)(CC(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C36H46N2O3/c1-5-36(26-34(39)41-27(2)3,30-15-7-6-8-16-30)21-12-22-38-23-19-31(20-24-38)37-35(40)33-18-10-9-17-32(33)29-14-11-13-28(4)25-29/h6-11,13-18,25,27,31H,5,12,19-24,26H2,1-4H3,(H,37,40)
InChIKeyGJKUODWZZUIMMI-UHFFFAOYSA-N
MW554.78 g/mol
LogP7.33
Rot. Bonds12

About propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate

propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate (PubChem CID 22995548) has the molecular formula C36H46N2O3 and a molecular weight of 554.78 g/mol. Its IUPAC name is propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate.

Molecular Properties

Compound Namepropan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
PubChem CID22995548
Molecular FormulaC36H46N2O3
Molecular Weight554.78 g/mol
Exact Mass554.35
IUPAC Namepropan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
SMILESCCC(CCCN1CCC(NC(=O)c2ccccc2-c2cccc(C)c2)CC1)(CC(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C36H46N2O3/c1-5-36(26-34(39)41-27(2)3,30-15-7-6-8-16-30)21-12-22-38-23-19-31(20-24-38)37-35(40)33-18-10-9-17-32(33)29-14-11-13-28(4)25-29/h6-11,13-18,25,27,31H,5,12,19-24,26H2,1-4H3,(H,37,40)
InChIKeyGJKUODWZZUIMMI-UHFFFAOYSA-N
XLogP7.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995714
methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
CID 22995732
methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995688
3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoic acid
CID 22995528
methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995521
butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995586
ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
CID 22995651
methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995602
methyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995535
propyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995694
propan-2-yl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate
CID 22995579
tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate
CID 70030535

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The IUPAC name of propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate (CID 22995548) is propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate.
What is the SMILES notation for propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The canonical SMILES for propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate is CCC(CCCN1CCC(NC(=O)c2ccccc2-c2cccc(C)c2)CC1)(CC(=O)OC(C)C)c1ccccc1.
What is the InChIKey of propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The InChIKey is GJKUODWZZUIMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O3/c1-5-36(26-34(39)41-27(2)3,30-15-7-6-8-16-30)21-12-22-38-23-19-31(20-24-38)37-35(40)33-18-10-9-17-32(33)29-14-11-13-28(4)25-29/h6-11,13-18,25,27,31H,5,12,19-24,26H2,1-4H3,(H,37,40).
What are the key properties of propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate has a molecular weight of 554.78 g/mol, XLogP of 7.33, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate is sourced from PubChem (CID 22995548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).