(3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one

C22H31N3O5 — CID 25386211

IUPAC(3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one
SMILESCCN1CCN(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)[C@@H](C)C1=O
InChIInChI=1S/C22H31N3O5/c1-4-23-13-14-25(16(2)21(23)27)22(28)17-5-7-18(8-6-17)30-19-9-11-24(12-10-19)20(26)15-29-3/h5-8,16,19H,4,9-15H2,1-3H3/t16-/m0/s1
InChIKeyCXIDCQJPCXZARZ-INIZCTEOSA-N
MW417.51 g/mol
LogP1.40
Rot. Bonds6

About (3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one

(3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one (PubChem CID 25386211) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one
PubChem CID25386211
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name(3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one
SMILESCCN1CCN(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)[C@@H](C)C1=O
InChIInChI=1S/C22H31N3O5/c1-4-23-13-14-25(16(2)21(23)27)22(28)17-5-7-18(8-6-17)30-19-9-11-24(12-10-19)20(26)15-29-3/h5-8,16,19H,4,9-15H2,1-3H3/t16-/m0/s1
InChIKeyCXIDCQJPCXZARZ-INIZCTEOSA-N
XLogP1.40
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxybenzoyl]-1-ethyl-3-methylpiperazin-2-one
CID 26407564
2-methoxy-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethanone
CID 70724680
1-[1-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]piperidin-3-yl]propan-1-one
CID 70756480
2-methoxy-1-[4-[4-[(3R)-3-propoxypiperidine-1-carbonyl]phenoxy]piperidin-1-yl]ethanone
CID 42306322
(3S)-4-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-5-methoxybenzoyl]-1-ethyl-3-methylpiperazin-2-one
CID 70714732
2-methoxy-1-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]piperidin-1-yl]ethanone
CID 25280317
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
4-[1-(2-methoxyacetyl)piperidin-4-yl]oxy-N-(2-phenylethyl)benzamide
CID 26320229
N-ethyl-4-[1-(2-methoxyacetyl)piperidin-4-yl]oxy-N-(oxolan-2-ylmethyl)benzamide
CID 45180353
2-methoxy-1-[4-(3-methylphenoxy)piperidin-1-yl]ethanone
CID 70746806
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzamide
CID 72925930
N-[(2S)-2-hydroxy-2-phenylethyl]-4-[1-(2-methoxyacetyl)piperidin-4-yl]oxy-N-methylbenzamide
CID 42190525

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one (CID 25386211) is (3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one is CCN1CCN(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)[C@@H](C)C1=O.
What is the InChIKey of (3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one?
The InChIKey is CXIDCQJPCXZARZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-4-23-13-14-25(16(2)21(23)27)22(28)17-5-7-18(8-6-17)30-19-9-11-24(12-10-19)20(26)15-29-3/h5-8,16,19H,4,9-15H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one?
(3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one has a molecular weight of 417.51 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-4-[4-[1-(2-methoxyacetyl)piperidin-4-yl]oxybenzoyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 25386211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).