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

C33H40N2O3 — CID 22995688

IUPACmethyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
SMILESCOC(=O)CC(C)(CCCN1CCC(NC(=O)c2ccccc2-c2cccc(C)c2)CC1)c1ccccc1
InChIInChI=1S/C33H40N2O3/c1-25-11-9-12-26(23-25)29-15-7-8-16-30(29)32(37)34-28-17-21-35(22-18-28)20-10-19-33(2,24-31(36)38-3)27-13-5-4-6-14-27/h4-9,11-16,23,28H,10,17-22,24H2,1-3H3,(H,34,37)
InChIKeyUXJYFDQZYYIPLQ-UHFFFAOYSA-N
MW512.69 g/mol
LogP6.16
Rot. Bonds10

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

methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate (PubChem CID 22995688) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate.

Molecular Properties

Compound Namemethyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
PubChem CID22995688
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Namemethyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
SMILESCOC(=O)CC(C)(CCCN1CCC(NC(=O)c2ccccc2-c2cccc(C)c2)CC1)c1ccccc1
InChIInChI=1S/C33H40N2O3/c1-25-11-9-12-26(23-25)29-15-7-8-16-30(29)32(37)34-28-17-21-35(22-18-28)20-10-19-33(2,24-31(36)38-3)27-13-5-4-6-14-27/h4-9,11-16,23,28H,10,17-22,24H2,1-3H3,(H,34,37)
InChIKeyUXJYFDQZYYIPLQ-UHFFFAOYSA-N
XLogP6.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995675
tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate
CID 70030535
6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid
CID 22995511
methyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate
CID 22995585
propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995548
methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
CID 22995732
2-ethoxyethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 70027950
ethyl 3-methyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995560
6-[4-[(5-chloro-2-phenylbenzoyl)amino]piperidin-1-yl]-3-methyl-3-phenylhexanoic acid
CID 70132830
propan-2-yl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate
CID 22995579
methyl 3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylhexanoate
CID 142045206
methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995521

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The IUPAC name of methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate (CID 22995688) is methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate.
What is the SMILES notation for methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The canonical SMILES for methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate is COC(=O)CC(C)(CCCN1CCC(NC(=O)c2ccccc2-c2cccc(C)c2)CC1)c1ccccc1.
What is the InChIKey of methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The InChIKey is UXJYFDQZYYIPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O3/c1-25-11-9-12-26(23-25)29-15-7-8-16-30(29)32(37)34-28-17-21-35(22-18-28)20-10-19-33(2,24-31(36)38-3)27-13-5-4-6-14-27/h4-9,11-16,23,28H,10,17-22,24H2,1-3H3,(H,34,37).
What are the key properties of methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate has a molecular weight of 512.69 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate is sourced from PubChem (CID 22995688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).