ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate

C23H38N2O2 — CID 167031186

IUPACethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate
SMILESCCCCN(CCCC)c1ccc(N2CCC(CC(=O)OCC)CC2)cc1
InChIInChI=1S/C23H38N2O2/c1-4-7-15-24(16-8-5-2)21-9-11-22(12-10-21)25-17-13-20(14-18-25)19-23(26)27-6-3/h9-12,20H,4-8,13-19H2,1-3H3
InChIKeyNOPFPTZPFKHKEX-UHFFFAOYSA-N
MW374.57 g/mol
LogP5.26
Rot. Bonds11

About ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate

ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate (PubChem CID 167031186) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate
PubChem CID167031186
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Nameethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate
SMILESCCCCN(CCCC)c1ccc(N2CCC(CC(=O)OCC)CC2)cc1
InChIInChI=1S/C23H38N2O2/c1-4-7-15-24(16-8-5-2)21-9-11-22(12-10-21)25-17-13-20(14-18-25)19-23(26)27-6-3/h9-12,20H,4-8,13-19H2,1-3H3
InChIKeyNOPFPTZPFKHKEX-UHFFFAOYSA-N
XLogP5.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[1-(4-aminophenyl)piperidin-4-yl]acetate
CID 1472673
N,N-dibutyl-4-(4-ethylpiperidin-1-yl)aniline
CID 174155713
ethyl 2-[1-(3-acetylphenyl)piperidin-4-yl]acetate
CID 91526545
tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate
CID 68617399
butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 70848391
ethyl 3-[N-butyl-4-[4-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]piperidin-1-yl]anilino]-3-oxopropanoate
CID 11489121
ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate
CID 83982086
ethyl 2-(1-iodopiperidin-4-yl)acetate
CID 122597467
butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate
CID 88929305
[4-[4-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazin-1-yl]phenyl]-diphenylsulfanium
CID 59850647
ethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate
CID 174358771

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate (CID 167031186) is ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate is CCCCN(CCCC)c1ccc(N2CCC(CC(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate?
The InChIKey is NOPFPTZPFKHKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O2/c1-4-7-15-24(16-8-5-2)21-9-11-22(12-10-21)25-17-13-20(14-18-25)19-23(26)27-6-3/h9-12,20H,4-8,13-19H2,1-3H3.
What are the key properties of ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate?
ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate has a molecular weight of 374.57 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[4-(dibutylamino)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 167031186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).