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

C33H39ClN2O3 — CID 22995732

IUPACmethyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
SMILESCCC(CCCN1CCC(NC(=O)c2ccccc2-c2cccc(Cl)c2)CC1)(CC(=O)OC)c1ccccc1
InChIInChI=1S/C33H39ClN2O3/c1-3-33(24-31(37)39-2,26-12-5-4-6-13-26)19-10-20-36-21-17-28(18-22-36)35-32(38)30-16-8-7-15-29(30)25-11-9-14-27(34)23-25/h4-9,11-16,23,28H,3,10,17-22,24H2,1-2H3,(H,35,38)
InChIKeyIKDZXBNRLSJCOG-UHFFFAOYSA-N
MW547.14 g/mol
LogP6.89
Rot. Bonds11

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

methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate (PubChem CID 22995732) has the molecular formula C33H39ClN2O3 and a molecular weight of 547.14 g/mol. Its IUPAC name is methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate.

Molecular Properties

Compound Namemethyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
PubChem CID22995732
Molecular FormulaC33H39ClN2O3
Molecular Weight547.14 g/mol
Exact Mass546.26
IUPAC Namemethyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
SMILESCCC(CCCN1CCC(NC(=O)c2ccccc2-c2cccc(Cl)c2)CC1)(CC(=O)OC)c1ccccc1
InChIInChI=1S/C33H39ClN2O3/c1-3-33(24-31(37)39-2,26-12-5-4-6-13-26)19-10-20-36-21-17-28(18-22-36)35-32(38)30-16-8-7-15-29(30)25-11-9-14-27(34)23-25/h4-9,11-16,23,28H,3,10,17-22,24H2,1-2H3,(H,35,38)
InChIKeyIKDZXBNRLSJCOG-UHFFFAOYSA-N
XLogP6.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.14
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate with MolForge

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Related Compounds

methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995521
propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995548
3-ethyl-6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoic acid
CID 22995528
6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid
CID 22995511
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
methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995688
propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995714
butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995586
methyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate
CID 22995585
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 methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate?
The IUPAC name of methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate (CID 22995732) is methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate.
What is the SMILES notation for methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate?
The canonical SMILES for methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate is CCC(CCCN1CCC(NC(=O)c2ccccc2-c2cccc(Cl)c2)CC1)(CC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate?
The InChIKey is IKDZXBNRLSJCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN2O3/c1-3-33(24-31(37)39-2,26-12-5-4-6-13-26)19-10-20-36-21-17-28(18-22-36)35-32(38)30-16-8-7-15-29(30)25-11-9-14-27(34)23-25/h4-9,11-16,23,28H,3,10,17-22,24H2,1-2H3,(H,35,38).
What are the key properties of methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate?
methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate has a molecular weight of 547.14 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate is sourced from PubChem (CID 22995732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).