[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone

C19H30N2O3 — CID 95860613

IUPAC[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCN1CCN(C(=O)c2cccc(CCC(C)(C)O)c2)C[C@@H]1CCO
InChIInChI=1S/C19H30N2O3/c1-19(2,24)9-7-15-5-4-6-16(13-15)18(23)21-11-10-20(3)17(14-21)8-12-22/h4-6,13,17,22,24H,7-12,14H2,1-3H3/t17-/m0/s1
InChIKeyAYRNSYSCQVAIAU-KRWDZBQOSA-N
MW334.46 g/mol
LogP1.53
Rot. Bonds6

About [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone

[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone (PubChem CID 95860613) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
PubChem CID95860613
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCN1CCN(C(=O)c2cccc(CCC(C)(C)O)c2)C[C@@H]1CCO
InChIInChI=1S/C19H30N2O3/c1-19(2,24)9-7-15-5-4-6-16(13-15)18(23)21-11-10-20(3)17(14-21)8-12-22/h4-6,13,17,22,24H,7-12,14H2,1-3H3/t17-/m0/s1
InChIKeyAYRNSYSCQVAIAU-KRWDZBQOSA-N
XLogP1.53
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70727381
[4-(2-hydroxyethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70783319
[3-(3-hydroxy-3-methylbutyl)phenyl]-[(2R)-2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 95867561
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 133127432
cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 70726280
[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70743047
[(3R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 95891625
[3-(2-aminoethoxy)phenyl]-[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 126428666
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70766738
[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone
CID 70742075
[3-(2-ethoxyethoxy)phenyl]-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 135107435
[3-(3-hydroxy-3-methylbutyl)phenyl]-[2-(2-methoxyethyl)piperidin-1-yl]methanone
CID 70705549

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The IUPAC name of [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone (CID 95860613) is [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone is CN1CCN(C(=O)c2cccc(CCC(C)(C)O)c2)C[C@@H]1CCO.
What is the InChIKey of [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The InChIKey is AYRNSYSCQVAIAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-19(2,24)9-7-15-5-4-6-16(13-15)18(23)21-11-10-20(3)17(14-21)8-12-22/h4-6,13,17,22,24H,7-12,14H2,1-3H3/t17-/m0/s1.
What are the key properties of [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone?
[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone has a molecular weight of 334.46 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone is sourced from PubChem (CID 95860613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).