(2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

C23H39N3O3 — CID 30673704

IUPAC(2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
SMILESC=C(C)CN(CC)Cc1ccc(OC[C@H](O)CN2CCN(CC)CC2)c(OC)c1
InChIInChI=1S/C23H39N3O3/c1-6-24-10-12-26(13-11-24)17-21(27)18-29-22-9-8-20(14-23(22)28-5)16-25(7-2)15-19(3)4/h8-9,14,21,27H,3,6-7,10-13,15-18H2,1-2,4-5H3/t21-/m1/s1
InChIKeyCIRFEPWRPJULKD-OAQYLSRUSA-N
MW405.58 g/mol
LogP2.47
Rot. Bonds12

About (2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

(2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol (PubChem CID 30673704) has the molecular formula C23H39N3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is (2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
PubChem CID30673704
Molecular FormulaC23H39N3O3
Molecular Weight405.58 g/mol
Exact Mass405.30
IUPAC Name(2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
SMILESC=C(C)CN(CC)Cc1ccc(OC[C@H](O)CN2CCN(CC)CC2)c(OC)c1
InChIInChI=1S/C23H39N3O3/c1-6-24-10-12-26(13-11-24)17-21(27)18-29-22-9-8-20(14-23(22)28-5)16-25(7-2)15-19(3)4/h8-9,14,21,27H,3,6-7,10-13,15-18H2,1-2,4-5H3/t21-/m1/s1
InChIKeyCIRFEPWRPJULKD-OAQYLSRUSA-N
XLogP2.47
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 30728861
1-[2-methoxy-5-[[methyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45202611
1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45200927
1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 45252103
1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45239803
1-[4-(butylaminomethyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45208013
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 29210535
1-[3-[4-[[cyclopropyl(ethyl)amino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 72914453
1-(azocan-1-yl)-3-[2-methoxy-4-[[prop-2-enyl(prop-2-ynyl)amino]methyl]phenoxy]propan-2-ol
CID 45188895
(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
methyl 1-[3-[3-[[ethyl(2-methylprop-2-enyl)amino]methyl]phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45252161

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol (CID 30673704) is (2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol is C=C(C)CN(CC)Cc1ccc(OC[C@H](O)CN2CCN(CC)CC2)c(OC)c1.
What is the InChIKey of (2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
The InChIKey is CIRFEPWRPJULKD-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H39N3O3/c1-6-24-10-12-26(13-11-24)17-21(27)18-29-22-9-8-20(14-23(22)28-5)16-25(7-2)15-19(3)4/h8-9,14,21,27H,3,6-7,10-13,15-18H2,1-2,4-5H3/t21-/m1/s1.
What are the key properties of (2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol?
(2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol has a molecular weight of 405.58 g/mol, XLogP of 2.47, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 30673704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).