(2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

C23H36N2O3 — CID 95319915

IUPAC(2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCc1cc(O[C@@H](C)C(=O)N2CCC[C@H](CN3CCOCC3)C2)ccc1C(C)C
InChIInChI=1S/C23H36N2O3/c1-17(2)22-8-7-21(14-18(22)3)28-19(4)23(26)25-9-5-6-20(16-25)15-24-10-12-27-13-11-24/h7-8,14,17,19-20H,5-6,9-13,15-16H2,1-4H3/t19-,20+/m0/s1
InChIKeyIRJIXQBGTRKVNT-VQTJNVASSA-N
MW388.55 g/mol
LogP3.46
Rot. Bonds6

About (2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

(2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 95319915) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is (2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID95319915
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name(2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCc1cc(O[C@@H](C)C(=O)N2CCC[C@H](CN3CCOCC3)C2)ccc1C(C)C
InChIInChI=1S/C23H36N2O3/c1-17(2)22-8-7-21(14-18(22)3)28-19(4)23(26)25-9-5-6-20(16-25)15-24-10-12-27-13-11-24/h7-8,14,17,19-20H,5-6,9-13,15-16H2,1-4H3/t19-,20+/m0/s1
InChIKeyIRJIXQBGTRKVNT-VQTJNVASSA-N
XLogP3.46
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 124588806
(2R)-2-amino-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 119875808
1-(4-hydroxypiperidin-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 110895183
2-hydroxy-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-2-phenylethanone
CID 111464634
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119546769
2-(4-methylphenoxy)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 134000136
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 119397025
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one
CID 63395750
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119464933
(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 124877286
6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175613
4-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]morpholine
CID 3386987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one (CID 95319915) is (2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one is Cc1cc(O[C@@H](C)C(=O)N2CCC[C@H](CN3CCOCC3)C2)ccc1C(C)C.
What is the InChIKey of (2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is IRJIXQBGTRKVNT-VQTJNVASSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-17(2)22-8-7-21(14-18(22)3)28-19(4)23(26)25-9-5-6-20(16-25)15-24-10-12-27-13-11-24/h7-8,14,17,19-20H,5-6,9-13,15-16H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of (2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one?
(2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 388.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95319915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).