(4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate

C23H28N2O4 — CID 59865008

IUPAC(4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2CCC(CCCCc3ccncc3)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-28-22(26)20-6-8-21(9-7-20)29-23(27)25-16-12-19(13-17-25)5-3-2-4-18-10-14-24-15-11-18/h6-11,14-15,19H,2-5,12-13,16-17H2,1H3
InChIKeyIANFDNYJFBZVME-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.49
Rot. Bonds7

About (4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate

(4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate (PubChem CID 59865008) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate
PubChem CID59865008
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)N2CCC(CCCCc3ccncc3)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-28-22(26)20-6-8-21(9-7-20)29-23(27)25-16-12-19(13-17-25)5-3-2-4-18-10-14-24-15-11-18/h6-11,14-15,19H,2-5,12-13,16-17H2,1H3
InChIKeyIANFDNYJFBZVME-UHFFFAOYSA-N
XLogP4.49
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) 4-methylpiperidine-1-carboxylate
CID 70372833
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
(4-methoxycarbonylphenyl) 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate
CID 11464779
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
(4-pentylphenyl) pyridine-4-carboxylate
CID 4683685
phenyl 4-propylpiperidine-1-carboxylate
CID 64591892
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpyridine
CID 123647865
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
2-[4-(4-pyridin-4-ylbutyl)piperidin-1-yl]pyrimidine
CID 59865110
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride
CID 167311591

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate (CID 59865008) is (4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate is COC(=O)c1ccc(OC(=O)N2CCC(CCCCc3ccncc3)CC2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate?
The InChIKey is IANFDNYJFBZVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-28-22(26)20-6-8-21(9-7-20)29-23(27)25-16-12-19(13-17-25)5-3-2-4-18-10-14-24-15-11-18/h6-11,14-15,19H,2-5,12-13,16-17H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate?
(4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate is sourced from PubChem (CID 59865008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).