tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate

C35H46FN3O3 — CID 18616207

IUPACtert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(CCN)cc(CCc2ccccc2OCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C35H46FN3O3/c1-35(2,3)42-34(40)15-9-28-24-27(25-29(26-28)16-17-37)8-10-30-6-4-5-7-33(30)41-23-22-38-18-20-39(21-19-38)32-13-11-31(36)12-14-32/h4-7,11-14,24-26H,8-10,15-23,37H2,1-3H3
InChIKeyLXPSECDHPWEKAW-UHFFFAOYSA-N
MW575.77 g/mol
LogP5.59
Rot. Bonds13

About tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate

tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate (PubChem CID 18616207) has the molecular formula C35H46FN3O3 and a molecular weight of 575.77 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate
PubChem CID18616207
Molecular FormulaC35H46FN3O3
Molecular Weight575.77 g/mol
Exact Mass575.35
IUPAC Nametert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(CCN)cc(CCc2ccccc2OCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C35H46FN3O3/c1-35(2,3)42-34(40)15-9-28-24-27(25-29(26-28)16-17-37)8-10-30-6-4-5-7-33(30)41-23-22-38-18-20-39(21-19-38)32-13-11-31(36)12-14-32/h4-7,11-14,24-26H,8-10,15-23,37H2,1-3H3
InChIKeyLXPSECDHPWEKAW-UHFFFAOYSA-N
XLogP5.59
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.77
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate with MolForge

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Related Compounds

(4-Fluoro-phenyl)-{3-[4-(2-isopropoxy-phenyl)-piperazin-1-ylmethyl]-benzyl}-amine
CID 10646443
4-(4-Amino-phenoxy)-1-[1-(4-fluoro-phenyl)-piperidin-4-yl]-4-phenyl-butan-1-one
CID 44367610
N-[4-(morpholin-4-ylmethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 1998397
3-{2-[2-(3-Methoxyphenyl)ethyl]phenoxy}propyl-4-(4''-fluorophenyl)piperazine
CID 25156133
4{2-[2-(3-Methoxyphenyl)ethyl]phenoxy}butyl-4-(4''-fluorophenyl)piperazine
CID 25157253
2{2-[2-(3-Methoxyphenyl)ethyl]phenoxy}ethyl-4-(4''-fluorophenyl)piperazine
CID 25158436
(3S)-3-[4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279701
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 11444806
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 11786490
1-[5-[(2-Ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone
CID 134793192
3-(4-Fluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)anilino]chromen-2-one
CID 145959695
3-[4-[[4-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279761

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate (CID 18616207) is tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate is CC(C)(C)OC(=O)CCc1cc(CCN)cc(CCc2ccccc2OCCN2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate?
The InChIKey is LXPSECDHPWEKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN3O3/c1-35(2,3)42-34(40)15-9-28-24-27(25-29(26-28)16-17-37)8-10-30-6-4-5-7-33(30)41-23-22-38-18-20-39(21-19-38)32-13-11-31(36)12-14-32/h4-7,11-14,24-26H,8-10,15-23,37H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate?
tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate has a molecular weight of 575.77 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2-aminoethyl)-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate is sourced from PubChem (CID 18616207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).