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

C22H37N3O3 — CID 97273534

IUPAC(2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
SMILESCCN1CCN(C[C@H](O)COc2cccc(CN3CCOC(C)(C)C3)c2)CC1
InChIInChI=1S/C22H37N3O3/c1-4-23-8-10-24(11-9-23)16-20(26)17-27-21-7-5-6-19(14-21)15-25-12-13-28-22(2,3)18-25/h5-7,14,20,26H,4,8-13,15-18H2,1-3H3/t20-/m0/s1
InChIKeyUAUBMMKDPBQZQL-FQEVSTJZSA-N
MW391.56 g/mol
LogP1.67
Rot. Bonds8

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

(2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol (PubChem CID 97273534) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is (2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
PubChem CID97273534
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Name(2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
SMILESCCN1CCN(C[C@H](O)COc2cccc(CN3CCOC(C)(C)C3)c2)CC1
InChIInChI=1S/C22H37N3O3/c1-4-23-8-10-24(11-9-23)16-20(26)17-27-21-7-5-6-19(14-21)15-25-12-13-28-22(2,3)18-25/h5-7,14,20,26H,4,8-13,15-18H2,1-3H3/t20-/m0/s1
InChIKeyUAUBMMKDPBQZQL-FQEVSTJZSA-N
XLogP1.67
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol with MolForge

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Related Compounds

1-[4-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72901138
1-(2,2-dimethylmorpholin-4-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 110888534
(2S)-1-[3-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97271303
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
1-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72859174
(2S)-1-(4-ethylpiperazin-1-yl)-3-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 92641169
1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72839922
(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515
1-(4-ethylpiperazin-1-yl)-3-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 72863257
1-[3-(aminomethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 43253326
(2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 97274159
1-(2,2-dimethylmorpholin-4-yl)-3-phenylmethoxypropan-2-ol
CID 60761061

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol (CID 97273534) is (2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol is CCN1CCN(C[C@H](O)COc2cccc(CN3CCOC(C)(C)C3)c2)CC1.
What is the InChIKey of (2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The InChIKey is UAUBMMKDPBQZQL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-4-23-8-10-24(11-9-23)16-20(26)17-27-21-7-5-6-19(14-21)15-25-12-13-28-22(2,3)18-25/h5-7,14,20,26H,4,8-13,15-18H2,1-3H3/t20-/m0/s1.
What are the key properties of (2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
(2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol has a molecular weight of 391.56 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 97273534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).