(2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C20H33N3O2 — CID 97274554

IUPAC(2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(C[C@H](O)COc2ccc(CN(C)CC3CC3)cc2)CC1
InChIInChI=1S/C20H33N3O2/c1-21-9-11-23(12-10-21)15-19(24)16-25-20-7-5-18(6-8-20)14-22(2)13-17-3-4-17/h5-8,17,19,24H,3-4,9-16H2,1-2H3/t19-/m0/s1
InChIKeyHYOZBFORGINEDJ-IBGZPJMESA-N
MW347.50 g/mol
LogP1.52
Rot. Bonds9

About (2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

(2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 97274554) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is (2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID97274554
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name(2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(C[C@H](O)COc2ccc(CN(C)CC3CC3)cc2)CC1
InChIInChI=1S/C20H33N3O2/c1-21-9-11-23(12-10-21)15-19(24)16-25-20-7-5-18(6-8-20)14-22(2)13-17-3-4-17/h5-8,17,19,24H,3-4,9-16H2,1-2H3/t19-/m0/s1
InChIKeyHYOZBFORGINEDJ-IBGZPJMESA-N
XLogP1.52
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol with MolForge

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Related Compounds

(2R)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97274555
(2R)-1-[3-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 97274159
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
1-(4-methylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 2769804
(2R)-1-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97284083
(2R)-1-[2-[[cyclobutylmethyl(methyl)amino]methyl]-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97278113
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-[2-methoxy-4-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45212504
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 87014881

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 97274554) is (2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is CN1CCN(C[C@H](O)COc2ccc(CN(C)CC3CC3)cc2)CC1.
What is the InChIKey of (2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is HYOZBFORGINEDJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H33N3O2/c1-21-9-11-23(12-10-21)15-19(24)16-25-20-7-5-18(6-8-20)14-22(2)13-17-3-4-17/h5-8,17,19,24H,3-4,9-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?
(2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 347.50 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 97274554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).