[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride

C21H33Cl2N5O3 — CID 155938824

IUPAC[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride
SMILESCc1ccc(OCCN)c(C(=O)N2CCO[C@@H](CN(C)C)[C@@H]2c2cnn(C)c2)c1.Cl.Cl
InChIInChI=1S/C21H31N5O3.2ClH/c1-15-5-6-18(28-9-7-22)17(11-15)21(27)26-8-10-29-19(14-24(2)3)20(26)16-12-23-25(4)13-16;;/h5-6,11-13,19-20H,7-10,14,22H2,1-4H3;2*1H/t19-,20-;;/m0../s1
InChIKeyWOZQICGUYYGOCN-TULUPMBKSA-N
MW474.43 g/mol
LogP2.05
Rot. Bonds7

About [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride

[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride (PubChem CID 155938824) has the molecular formula C21H33Cl2N5O3 and a molecular weight of 474.43 g/mol. Its IUPAC name is [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride
PubChem CID155938824
Molecular FormulaC21H33Cl2N5O3
Molecular Weight474.43 g/mol
Exact Mass473.20
IUPAC Name[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride
SMILESCc1ccc(OCCN)c(C(=O)N2CCO[C@@H](CN(C)C)[C@@H]2c2cnn(C)c2)c1.Cl.Cl
InChIInChI=1S/C21H31N5O3.2ClH/c1-15-5-6-18(28-9-7-22)17(11-15)21(27)26-8-10-29-19(14-24(2)3)20(26)16-12-23-25(4)13-16;;/h5-6,11-13,19-20H,7-10,14,22H2,1-4H3;2*1H/t19-,20-;;/m0../s1
InChIKeyWOZQICGUYYGOCN-TULUPMBKSA-N
XLogP2.05
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-chloro-5-methylphenyl)-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 155508291
[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 155504668
[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(3-ethoxyphenyl)methanone
CID 155496283
1,3-dihydro-2-benzofuran-4-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 157015556
1-benzothiophen-2-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 155501916
[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(2,4,5-trimethylpyrazol-3-yl)methanone
CID 155495084
2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]chromen-4-one
CID 155508575
(4-chloro-5-methyl-1H-pyrazol-3-yl)-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 155503654
[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 155494473
[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(8-fluoroquinolin-2-yl)methanone
CID 155504675
1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone
CID 155508976
2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone
CID 155503606

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride?
The IUPAC name of [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride (CID 155938824) is [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride is Cc1ccc(OCCN)c(C(=O)N2CCO[C@@H](CN(C)C)[C@@H]2c2cnn(C)c2)c1.Cl.Cl.
What is the InChIKey of [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride?
The InChIKey is WOZQICGUYYGOCN-TULUPMBKSA-N. The full InChI is InChI=1S/C21H31N5O3.2ClH/c1-15-5-6-18(28-9-7-22)17(11-15)21(27)26-8-10-29-19(14-24(2)3)20(26)16-12-23-25(4)13-16;;/h5-6,11-13,19-20H,7-10,14,22H2,1-4H3;2*1H/t19-,20-;;/m0../s1.
What are the key properties of [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride?
[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride has a molecular weight of 474.43 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 155938824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).