1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea

C17H22N4O3 — CID 126443994

IUPAC1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
SMILESCCN(C[C@@H](O)c1cccc(O)c1)C(=O)NCc1cnc(C)cn1
InChIInChI=1S/C17H22N4O3/c1-3-21(11-16(23)13-5-4-6-15(22)7-13)17(24)20-10-14-9-18-12(2)8-19-14/h4-9,16,22-23H,3,10-11H2,1-2H3,(H,20,24)/t16-/m1/s1
InChIKeySHSXTKHMZZRRPX-MRXNPFEDSA-N
MW330.39 g/mol
LogP1.76
Rot. Bonds6

About 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea

1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea (PubChem CID 126443994) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
PubChem CID126443994
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
SMILESCCN(C[C@@H](O)c1cccc(O)c1)C(=O)NCc1cnc(C)cn1
InChIInChI=1S/C17H22N4O3/c1-3-21(11-16(23)13-5-4-6-15(22)7-13)17(24)20-10-14-9-18-12(2)8-19-14/h4-9,16,22-23H,3,10-11H2,1-2H3,(H,20,24)/t16-/m1/s1
InChIKeySHSXTKHMZZRRPX-MRXNPFEDSA-N
XLogP1.76
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(1-propan-2-ylcyclopropyl)methyl]urea
CID 125448091
1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea
CID 126427016
1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 126439923
1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
CID 126449441
2-(dimethylamino)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
CID 72839360
N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 166386141
N,2-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 77088649
1-ethyl-1-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 111722471
2-(3-aminophenyl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
CID 106591385
1-[3-(1-hydroxyethyl)phenyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
CID 62841564
3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
CID 74241711
N-ethyl-5-(3-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 97132375

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea?
The IUPAC name of 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea (CID 126443994) is 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea.
What is the SMILES notation for 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea?
The canonical SMILES for 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea is CCN(C[C@@H](O)c1cccc(O)c1)C(=O)NCc1cnc(C)cn1.
What is the InChIKey of 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea?
The InChIKey is SHSXTKHMZZRRPX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-21(11-16(23)13-5-4-6-15(22)7-13)17(24)20-10-14-9-18-12(2)8-19-14/h4-9,16,22-23H,3,10-11H2,1-2H3,(H,20,24)/t16-/m1/s1.
What are the key properties of 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea?
1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea has a molecular weight of 330.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea is sourced from PubChem (CID 126443994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).