4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate

C25H35NO5 — CID 15380472

IUPAC4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
SMILESCOc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(=O)C2CCCCC2)cc1
InChIInChI=1S/C25H35NO5/c1-30-21-15-13-19(14-16-21)9-6-8-18-31-25(29)22-12-5-7-17-26(22)24(28)23(27)20-10-3-2-4-11-20/h13-16,20,22H,2-12,17-18H2,1H3
InChIKeyJEIJIIJQXIVPHV-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.09
Rot. Bonds9

About 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate

4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate (PubChem CID 15380472) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
PubChem CID15380472
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
SMILESCOc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(=O)C2CCCCC2)cc1
InChIInChI=1S/C25H35NO5/c1-30-21-15-13-19(14-16-21)9-6-8-18-31-25(29)22-12-5-7-17-26(22)24(28)23(27)20-10-3-2-4-11-20/h13-16,20,22H,2-12,17-18H2,1H3
InChIKeyJEIJIIJQXIVPHV-UHFFFAOYSA-N
XLogP4.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 15380476
N-Acetyl-O-benzyl-L-tyrosine
CID 71454723
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 1-ethyl-2-(4-methoxy-phenyl)-4-phenyl-butyl ester
CID 44365587
[2-(Cyclohexylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556394
3-(4-Isopropoxyphenyl)-4-methyl-1-morpholinopentan-1-one
CID 3365865
3-(4-Methoxyphenyl)-4-methyl-1-(piperidin-1-yl)pentan-1-one
CID 3751885
1-[2-(4-Benzyl-phenoxy)-ethyl]-piperidine-4-carboxylic acid ethyl ester
CID 9907252
2-Benzyloxycarbonylamino-3-[4-(4-piperidin-4-yl-butoxy)-phenyl]-propionic acid
CID 10343956
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 15380467
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-(2,5-dimethoxy-phenyl)-propyl ester
CID 15380469
isoamyl-N(Me)Leu-Tyr(Bn)-piperidide
CID 15487538
(2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 25110907

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate?
The IUPAC name of 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate (CID 15380472) is 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate.
What is the SMILES notation for 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate?
The canonical SMILES for 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate is COc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(=O)C2CCCCC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate?
The InChIKey is JEIJIIJQXIVPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO5/c1-30-21-15-13-19(14-16-21)9-6-8-18-31-25(29)22-12-5-7-17-26(22)24(28)23(27)20-10-3-2-4-11-20/h13-16,20,22H,2-12,17-18H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate?
4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)butyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate is sourced from PubChem (CID 15380472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).