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

C37H48N2O3 — CID 22995714

IUPACpropan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
SMILESCCc1ccc(-c2ccccc2C(=O)NC2CCN(CCCC(CC)(CC(=O)OC(C)C)c3ccccc3)CC2)cc1
InChIInChI=1S/C37H48N2O3/c1-5-29-17-19-30(20-18-29)33-15-10-11-16-34(33)36(41)38-32-21-25-39(26-22-32)24-12-23-37(6-2,27-35(40)42-28(3)4)31-13-8-7-9-14-31/h7-11,13-20,28,32H,5-6,12,21-27H2,1-4H3,(H,38,41)
InChIKeyNLJMBOHTPOYGJB-UHFFFAOYSA-N
MW568.80 g/mol
LogP7.58
Rot. Bonds13

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

propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate (PubChem CID 22995714) has the molecular formula C37H48N2O3 and a molecular weight of 568.80 g/mol. Its IUPAC name is propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate.

Molecular Properties

Compound Namepropan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
PubChem CID22995714
Molecular FormulaC37H48N2O3
Molecular Weight568.80 g/mol
Exact Mass568.37
IUPAC Namepropan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
SMILESCCc1ccc(-c2ccccc2C(=O)NC2CCN(CCCC(CC)(CC(=O)OC(C)C)c3ccccc3)CC2)cc1
InChIInChI=1S/C37H48N2O3/c1-5-29-17-19-30(20-18-29)33-15-10-11-16-34(33)36(41)38-32-21-25-39(26-22-32)24-12-23-37(6-2,27-35(40)42-28(3)4)31-13-8-7-9-14-31/h7-11,13-20,28,32H,5-6,12,21-27H2,1-4H3,(H,38,41)
InChIKeyNLJMBOHTPOYGJB-UHFFFAOYSA-N
XLogP7.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995548
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
methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
CID 22995732
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
3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoic acid
CID 22995528
ethyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
CID 22995651
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
methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995675
2-ethoxyethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 70027950

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The IUPAC name of propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate (CID 22995714) is propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate.
What is the SMILES notation for propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The canonical SMILES for propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate is CCc1ccc(-c2ccccc2C(=O)NC2CCN(CCCC(CC)(CC(=O)OC(C)C)c3ccccc3)CC2)cc1.
What is the InChIKey of propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The InChIKey is NLJMBOHTPOYGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O3/c1-5-29-17-19-30(20-18-29)33-15-10-11-16-34(33)36(41)38-32-21-25-39(26-22-32)24-12-23-37(6-2,27-35(40)42-28(3)4)31-13-8-7-9-14-31/h7-11,13-20,28,32H,5-6,12,21-27H2,1-4H3,(H,38,41).
What are the key properties of propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate has a molecular weight of 568.80 g/mol, XLogP of 7.58, 13 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-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate is sourced from PubChem (CID 22995714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).