2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one

C21H31N3O4 — CID 120934263

IUPAC2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one
SMILESCCc1ccc(OC(C)C(=O)N2CCN(C(=O)[C@H]3NCCO[C@@H]3C)CC2)cc1
InChIInChI=1S/C21H31N3O4/c1-4-17-5-7-18(8-6-17)28-16(3)20(25)23-10-12-24(13-11-23)21(26)19-15(2)27-14-9-22-19/h5-8,15-16,19,22H,4,9-14H2,1-3H3/t15-,16?,19+/m1/s1
InChIKeyPSZVDIALYYYGCI-LQUOLJLFSA-N
MW389.50 g/mol
LogP1.06
Rot. Bonds5

About 2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one

2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 120934263) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one
PubChem CID120934263
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one
SMILESCCc1ccc(OC(C)C(=O)N2CCN(C(=O)[C@H]3NCCO[C@@H]3C)CC2)cc1
InChIInChI=1S/C21H31N3O4/c1-4-17-5-7-18(8-6-17)28-16(3)20(25)23-10-12-24(13-11-23)21(26)19-15(2)27-14-9-22-19/h5-8,15-16,19,22H,4,9-14H2,1-3H3/t15-,16?,19+/m1/s1
InChIKeyPSZVDIALYYYGCI-LQUOLJLFSA-N
XLogP1.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 146086073
1-(4-aminopiperidin-1-yl)-2-(4-ethylphenoxy)propan-1-one
CID 82043331
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-ethylphenoxy)propan-1-one
CID 51704521
1-[2-(4-ethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793784
(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 124683688
1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]ethanone
CID 120916623
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
CID 119796856
2-(4-ethylphenoxy)-1-[4-(3-hydroxypropyl)piperazin-1-yl]propan-1-one
CID 111434630
1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one;hydrochloride
CID 119796866
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 119796851
2-methyl-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 120924844

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one (CID 120934263) is 2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one is CCc1ccc(OC(C)C(=O)N2CCN(C(=O)[C@H]3NCCO[C@@H]3C)CC2)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one?
The InChIKey is PSZVDIALYYYGCI-LQUOLJLFSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-4-17-5-7-18(8-6-17)28-16(3)20(25)23-10-12-24(13-11-23)21(26)19-15(2)27-14-9-22-19/h5-8,15-16,19,22H,4,9-14H2,1-3H3/t15-,16?,19+/m1/s1.
What are the key properties of 2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one?
2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 389.50 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-1-[4-[(2R,3S)-2-methylmorpholine-3-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 120934263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).