N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide

C27H36N2O3 — CID 100679341

IUPACN-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide
SMILESC[C@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1
InChIInChI=1S/C27H36N2O3/c1-22-8-5-6-17-29(22)18-7-19-32-25-13-11-24(12-14-25)28-26(30)27(15-20-31-21-16-27)23-9-3-2-4-10-23/h2-4,9-14,22H,5-8,15-21H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeyDPHHZVIOMWBTIG-QFIPXVFZSA-N
MW436.60 g/mol
LogP5.02
Rot. Bonds8

About N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide

N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide (PubChem CID 100679341) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide
PubChem CID100679341
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC NameN-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide
SMILESC[C@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1
InChIInChI=1S/C27H36N2O3/c1-22-8-5-6-17-29(22)18-7-19-32-25-13-11-24(12-14-25)28-26(30)27(15-20-31-21-16-27)23-9-3-2-4-10-23/h2-4,9-14,22H,5-8,15-21H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeyDPHHZVIOMWBTIG-QFIPXVFZSA-N
XLogP5.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide
CID 100683737
4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide
CID 100681078
4-phenyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100679278
1-(4-methoxyphenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide
CID 133187938
4-(2-fluorophenyl)-N-[4-[2-[(2R)-2-methylpiperidin-1-yl]ethoxy]phenyl]oxane-4-carboxamide
CID 100682604
1-(2-chlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclopentane-1-carboxamide
CID 133188318
1-(2-chlorophenyl)-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclopentane-1-carboxamide
CID 100666816
1-methyl-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclopentane-1-carboxamide
CID 133245840
1-(4-chlorophenyl)-N-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]cyclopentane-1-carboxamide
CID 133188306
1-ethoxy-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclopentane-1-carboxamide
CID 133246779
N-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-4-phenyloxane-4-carboxamide
CID 100679219
1-ethoxy-4-methyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide
CID 125060354

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide (CID 100679341) is N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide is C[C@H]1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1.
What is the InChIKey of N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide?
The InChIKey is DPHHZVIOMWBTIG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-22-8-5-6-17-29(22)18-7-19-32-25-13-11-24(12-14-25)28-26(30)27(15-20-31-21-16-27)23-9-3-2-4-10-23/h2-4,9-14,22H,5-8,15-21H2,1H3,(H,28,30)/t22-/m0/s1.
What are the key properties of N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide?
N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 100679341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).