(2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

C24H44N4O3 — CID 30728861

IUPAC(2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
SMILESCCN(CC)CCN(C)Cc1ccc(OC[C@H](O)CN2CCN(CC)CC2)c(OC)c1
InChIInChI=1S/C24H44N4O3/c1-6-26(7-2)12-11-25(4)18-21-9-10-23(24(17-21)30-5)31-20-22(29)19-28-15-13-27(8-3)14-16-28/h9-10,17,22,29H,6-8,11-16,18-20H2,1-5H3/t22-/m1/s1
InChIKeyIKIGHFYMUFITQU-JOCHJYFZSA-N
MW436.64 g/mol
LogP1.85
Rot. Bonds14

About (2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

(2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol (PubChem CID 30728861) has the molecular formula C24H44N4O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is (2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
PubChem CID30728861
Molecular FormulaC24H44N4O3
Molecular Weight436.64 g/mol
Exact Mass436.34
IUPAC Name(2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
SMILESCCN(CC)CCN(C)Cc1ccc(OC[C@H](O)CN2CCN(CC)CC2)c(OC)c1
InChIInChI=1S/C24H44N4O3/c1-6-26(7-2)12-11-25(4)18-21-9-10-23(24(17-21)30-5)31-20-22(29)19-28-15-13-27(8-3)14-16-28/h9-10,17,22,29H,6-8,11-16,18-20H2,1-5H3/t22-/m1/s1
InChIKeyIKIGHFYMUFITQU-JOCHJYFZSA-N
XLogP1.85
TPSA51.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 30673704
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580
1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45200927
(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 29150798
1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 45252103
(2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 51633984
1-[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45240464
(2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277361
methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate
CID 45211125
(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25456877
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol
CID 97273699
(2S)-1-[2-methoxy-4-[[methyl(2-methylpropyl)amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97285502

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol (CID 30728861) is (2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol is CCN(CC)CCN(C)Cc1ccc(OC[C@H](O)CN2CCN(CC)CC2)c(OC)c1.
What is the InChIKey of (2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The InChIKey is IKIGHFYMUFITQU-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H44N4O3/c1-6-26(7-2)12-11-25(4)18-21-9-10-23(24(17-21)30-5)31-20-22(29)19-28-15-13-27(8-3)14-16-28/h9-10,17,22,29H,6-8,11-16,18-20H2,1-5H3/t22-/m1/s1.
What are the key properties of (2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
(2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol has a molecular weight of 436.64 g/mol, XLogP of 1.85, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 30728861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).