1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone

C19H26N4O3 — CID 155499685

IUPAC1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone
SMILESCN(C)C[C@@H]1OCCN(C(=O)Cc2ccc(O)cc2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C19H26N4O3/c1-21(2)13-17-19(15-11-20-22(3)12-15)23(8-9-26-17)18(25)10-14-4-6-16(24)7-5-14/h4-7,11-12,17,19,24H,8-10,13H2,1-3H3/t17-,19-/m0/s1
InChIKeyBEXFFSZHFLPDTR-HKUYNNGSSA-N
MW358.44 g/mol
LogP1.20
Rot. Bonds5

About 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone

1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone (PubChem CID 155499685) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone
PubChem CID155499685
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone
SMILESCN(C)C[C@@H]1OCCN(C(=O)Cc2ccc(O)cc2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C19H26N4O3/c1-21(2)13-17-19(15-11-20-22(3)12-15)23(8-9-26-17)18(25)10-14-4-6-16(24)7-5-14/h4-7,11-12,17,19,24H,8-10,13H2,1-3H3/t17-,19-/m0/s1
InChIKeyBEXFFSZHFLPDTR-HKUYNNGSSA-N
XLogP1.20
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone (CID 155499685) is 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone is CN(C)C[C@@H]1OCCN(C(=O)Cc2ccc(O)cc2)[C@H]1c1cnn(C)c1.
What is the InChIKey of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone?
The InChIKey is BEXFFSZHFLPDTR-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-21(2)13-17-19(15-11-20-22(3)12-15)23(8-9-26-17)18(25)10-14-4-6-16(24)7-5-14/h4-7,11-12,17,19,24H,8-10,13H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone?
1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone has a molecular weight of 358.44 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 155499685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).