N-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide

C31H41N3O3 — CID 20968872

IUPACN-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
SMILESCCCCOc1ccc(C(C)NC(=O)C2CCN(Cc3nc(-c4ccc(CC)cc4)oc3C)CC2)cc1
InChIInChI=1S/C31H41N3O3/c1-5-7-20-36-28-14-12-25(13-15-28)22(3)32-30(35)26-16-18-34(19-17-26)21-29-23(4)37-31(33-29)27-10-8-24(6-2)9-11-27/h8-15,22,26H,5-7,16-21H2,1-4H3,(H,32,35)
InChIKeyLCNHHHNXAPAVOP-UHFFFAOYSA-N
MW503.69 g/mol
LogP6.48
Rot. Bonds11

About N-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide

N-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 20968872) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
PubChem CID20968872
Molecular FormulaC31H41N3O3
Molecular Weight503.69 g/mol
Exact Mass503.31
IUPAC NameN-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
SMILESCCCCOc1ccc(C(C)NC(=O)C2CCN(Cc3nc(-c4ccc(CC)cc4)oc3C)CC2)cc1
InChIInChI=1S/C31H41N3O3/c1-5-7-20-36-28-14-12-25(13-15-28)22(3)32-30(35)26-16-18-34(19-17-26)21-29-23(4)37-31(33-29)27-10-8-24(6-2)9-11-27/h8-15,22,26H,5-7,16-21H2,1-4H3,(H,32,35)
InChIKeyLCNHHHNXAPAVOP-UHFFFAOYSA-N
XLogP6.48
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 6619545
N-butyl-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20859867
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 92662416
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 6620480
N-(2,6-dimethylphenyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20918051
N-butyl-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20859816
1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N,N-diethylpiperidine-4-carboxamide
CID 42095450
2-(4-ethylphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
CID 163516668
N-[1-(4-ethoxyphenyl)ethyl]-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidine-4-carboxamide
CID 53166945
[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 122176558
1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 20859767
1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(dibutylamino)ethyl]piperidine-4-carboxamide
CID 20859829

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (CID 20968872) is N-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is CCCCOc1ccc(C(C)NC(=O)C2CCN(Cc3nc(-c4ccc(CC)cc4)oc3C)CC2)cc1.
What is the InChIKey of N-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
The InChIKey is LCNHHHNXAPAVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-5-7-20-36-28-14-12-25(13-15-28)22(3)32-30(35)26-16-18-34(19-17-26)21-29-23(4)37-31(33-29)27-10-8-24(6-2)9-11-27/h8-15,22,26H,5-7,16-21H2,1-4H3,(H,32,35).
What are the key properties of N-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?
N-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 503.69 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 20968872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).