2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate

C30H41FN4O4 — CID 174210288

IUPAC2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate
SMILESCC(=O)OCCOc1cccc(F)c1CN1CCN(C(=O)C(N)C2CCN(CCc3ccccc3)CC2)CC1
InChIInChI=1S/C30H41FN4O4/c1-23(36)38-20-21-39-28-9-5-8-27(31)26(28)22-34-16-18-35(19-17-34)30(37)29(32)25-11-14-33(15-12-25)13-10-24-6-3-2-4-7-24/h2-9,25,29H,10-22,32H2,1H3
InChIKeyTXWYHSRAEJQKCP-UHFFFAOYSA-N
MW540.68 g/mol
LogP2.69
Rot. Bonds11

About 2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate

2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate (PubChem CID 174210288) has the molecular formula C30H41FN4O4 and a molecular weight of 540.68 g/mol. Its IUPAC name is 2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate
PubChem CID174210288
Molecular FormulaC30H41FN4O4
Molecular Weight540.68 g/mol
Exact Mass540.31
IUPAC Name2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate
SMILESCC(=O)OCCOc1cccc(F)c1CN1CCN(C(=O)C(N)C2CCN(CCc3ccccc3)CC2)CC1
InChIInChI=1S/C30H41FN4O4/c1-23(36)38-20-21-39-28-9-5-8-27(31)26(28)22-34-16-18-35(19-17-34)30(37)29(32)25-11-14-33(15-12-25)13-10-24-6-3-2-4-7-24/h2-9,25,29H,10-22,32H2,1H3
InChIKeyTXWYHSRAEJQKCP-UHFFFAOYSA-N
XLogP2.69
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-[1-[2-(2-phenylphenyl)ethyl]piperidin-4-yl]ethanone
CID 174213041
(2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 176882305
(2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide
CID 174212255
(2R)-2-amino-2-[1-[2-[5-chloro-2-(2-methylphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 176882422
benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate
CID 176882439
2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 174206791
(2R)-2-amino-2-[1-[2-[2-(4-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 176882472
2-amino-2-[1-[2-[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide
CID 174207028
(2S)-2,5-diamino-N-[2-[2-[2-[4-[(1R)-1-amino-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]-4-chlorophenoxy]ethyl]pentanamide
CID 177236786
2-amino-2-[1-[2-[5-chloro-2-(3-chloro-5-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrochloride
CID 174206463
1-[4-[(2-fluoro-6-methoxyphenyl)methyl]piperazin-1-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 170962162
benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 176882310

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate?
The IUPAC name of 2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate (CID 174210288) is 2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate.
What is the SMILES notation for 2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate?
The canonical SMILES for 2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate is CC(=O)OCCOc1cccc(F)c1CN1CCN(C(=O)C(N)C2CCN(CCc3ccccc3)CC2)CC1.
What is the InChIKey of 2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate?
The InChIKey is TXWYHSRAEJQKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN4O4/c1-23(36)38-20-21-39-28-9-5-8-27(31)26(28)22-34-16-18-35(19-17-34)30(37)29(32)25-11-14-33(15-12-25)13-10-24-6-3-2-4-7-24/h2-9,25,29H,10-22,32H2,1H3.
What are the key properties of 2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate?
2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate has a molecular weight of 540.68 g/mol, XLogP of 2.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-amino-2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]piperazin-1-yl]methyl]-3-fluorophenoxy]ethyl acetate is sourced from PubChem (CID 174210288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).