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

C28H38N2O3 — CID 100681752

IUPACN-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
SMILESCc1ccc(C2(C(=O)Nc3ccc(OCCN4C[C@@H](C)C[C@H](C)C4)cc3)CCOCC2)cc1
InChIInChI=1S/C28H38N2O3/c1-21-4-6-24(7-5-21)28(12-15-32-16-13-28)27(31)29-25-8-10-26(11-9-25)33-17-14-30-19-22(2)18-23(3)20-30/h4-11,22-23H,12-20H2,1-3H3,(H,29,31)/t22-,23-/m0/s1
InChIKeyRCHOAKCNBQFKIK-GOTSBHOMSA-N
MW450.62 g/mol
LogP5.04
Rot. Bonds7

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

N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide (PubChem CID 100681752) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
PubChem CID100681752
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC NameN-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
SMILESCc1ccc(C2(C(=O)Nc3ccc(OCCN4C[C@@H](C)C[C@H](C)C4)cc3)CCOCC2)cc1
InChIInChI=1S/C28H38N2O3/c1-21-4-6-24(7-5-21)28(12-15-32-16-13-28)27(31)29-25-8-10-26(11-9-25)33-17-14-30-19-22(2)18-23(3)20-30/h4-11,22-23H,12-20H2,1-3H3,(H,29,31)/t22-,23-/m0/s1
InChIKeyRCHOAKCNBQFKIK-GOTSBHOMSA-N
XLogP5.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.04
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-phenyloxane-4-carboxamide
CID 100679219
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-(dimethylamino)ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide
CID 99082650
1-(4-methylphenyl)-N-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]cyclopentane-1-carboxamide
CID 133179633
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683600
4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
CID 100680832
4-(4-methylphenyl)-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
CID 100681565
N-[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]-1-methoxycyclopentane-1-carboxamide
CID 133246116
N-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100673240
1-(4-methoxyphenyl)-N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]cyclopentane-1-carboxamide
CID 125061190
4-(4-methoxyphenyl)-N-(4-propoxyphenyl)oxane-4-carboxamide
CID 100686962

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide?
The IUPAC name of N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide (CID 100681752) is N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide?
The canonical SMILES for N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide is Cc1ccc(C2(C(=O)Nc3ccc(OCCN4C[C@@H](C)C[C@H](C)C4)cc3)CCOCC2)cc1.
What is the InChIKey of N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide?
The InChIKey is RCHOAKCNBQFKIK-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-21-4-6-24(7-5-21)28(12-15-32-16-13-28)27(31)29-25-8-10-26(11-9-25)33-17-14-30-19-22(2)18-23(3)20-30/h4-11,22-23H,12-20H2,1-3H3,(H,29,31)/t22-,23-/m0/s1.
What are the key properties of N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide?
N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-(4-methylphenyl)oxane-4-carboxamide has a molecular weight of 450.62 g/mol, XLogP of 5.04, 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-(4-methylphenyl)oxane-4-carboxamide is sourced from PubChem (CID 100681752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).