N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide

C27H36N2O3 — CID 100679219

IUPACN-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide
SMILESC[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)C1
InChIInChI=1S/C27H36N2O3/c1-21-18-22(2)20-29(19-21)14-17-32-25-10-8-24(9-11-25)28-26(30)27(12-15-31-16-13-27)23-6-4-3-5-7-23/h3-11,21-22H,12-20H2,1-2H3,(H,28,30)/t21-,22-/m0/s1
InChIKeyOZEFQEROOFICNT-VXKWHMMOSA-N
MW436.60 g/mol
LogP4.73
Rot. Bonds7

About N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide

N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide (PubChem CID 100679219) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide
PubChem CID100679219
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC NameN-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide
SMILESC[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)C1
InChIInChI=1S/C27H36N2O3/c1-21-18-22(2)20-29(19-21)14-17-32-25-10-8-24(9-11-25)28-26(30)27(12-15-31-16-13-27)23-6-4-3-5-7-23/h3-11,21-22H,12-20H2,1-2H3,(H,28,30)/t21-,22-/m0/s1
InChIKeyOZEFQEROOFICNT-VXKWHMMOSA-N
XLogP4.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
CID 100681752
N-[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 133188335
N-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100668537
N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
CID 100669431
4-phenyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100679278
N-[4-(2-bromoethoxy)phenyl]-4-phenyloxane-4-carboxamide
CID 100679083
N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100673240
N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide
CID 100679341
4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
CID 100680832
N-[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]-1-methoxycyclopentane-1-carboxamide
CID 133246116
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
CID 100669515
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683600

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide (CID 100679219) is N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide is C[C@H]1C[C@H](C)CN(CCOc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)C1.
What is the InChIKey of N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide?
The InChIKey is OZEFQEROOFICNT-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-21-18-22(2)20-29(19-21)14-17-32-25-10-8-24(9-11-25)28-26(30)27(12-15-31-16-13-27)23-6-4-3-5-7-23/h3-11,21-22H,12-20H2,1-2H3,(H,28,30)/t21-,22-/m0/s1.
What are the key properties of N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide?
N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 100679219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).