(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol

C24H35N3O3 — CID 92641169

IUPAC(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCCN1CCN(C[C@H](O)COc2cccc(CNCc3cccc(OC)c3)c2)CC1
InChIInChI=1S/C24H35N3O3/c1-3-26-10-12-27(13-11-26)18-22(28)19-30-24-9-5-7-21(15-24)17-25-16-20-6-4-8-23(14-20)29-2/h4-9,14-15,22,25,28H,3,10-13,16-19H2,1-2H3/t22-/m0/s1
InChIKeyROZPEQHZIPAKEX-QFIPXVFZSA-N
MW413.56 g/mol
LogP2.36
Rot. Bonds11

About (2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol

(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 92641169) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is (2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
PubChem CID92641169
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCCN1CCN(C[C@H](O)COc2cccc(CNCc3cccc(OC)c3)c2)CC1
InChIInChI=1S/C24H35N3O3/c1-3-26-10-12-27(13-11-26)18-22(28)19-30-24-9-5-7-21(15-24)17-25-16-20-6-4-8-23(14-20)29-2/h4-9,14-15,22,25,28H,3,10-13,16-19H2,1-2H3/t22-/m0/s1
InChIKeyROZPEQHZIPAKEX-QFIPXVFZSA-N
XLogP2.36
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
4-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]cyclohexan-1-ol
CID 45188341
1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45242332
1-[2-[[3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]piperidin-2-one
CID 45175842
(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 29210535
(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25458832
1-(3-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2892284
(2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 97274159
(2R)-1-[3-[[(4-methylsulfanylphenyl)methylamino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 30851994
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 4729498
1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
1-(4-ethylpiperazin-1-yl)-3-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 72863257

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol (CID 92641169) is (2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol is CCN1CCN(C[C@H](O)COc2cccc(CNCc3cccc(OC)c3)c2)CC1.
What is the InChIKey of (2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is ROZPEQHZIPAKEX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-3-26-10-12-27(13-11-26)18-22(28)19-30-24-9-5-7-21(15-24)17-25-16-20-6-4-8-23(14-20)29-2/h4-9,14-15,22,25,28H,3,10-13,16-19H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol?
(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 413.56 g/mol, XLogP of 2.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 92641169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).