(4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one

C16H29N3O4 — CID 95613767

IUPAC(4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one
SMILESCCOC[C@@H](O)CN1CCN(C(=O)[C@H]2CCN(C)C(=O)C2)CC1
InChIInChI=1S/C16H29N3O4/c1-3-23-12-14(20)11-18-6-8-19(9-7-18)16(22)13-4-5-17(2)15(21)10-13/h13-14,20H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyIOTDVGGXCIOETQ-KBPBESRZSA-N
MW327.43 g/mol
LogP-0.60
Rot. Bonds6

About (4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one

(4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one (PubChem CID 95613767) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is (4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one
PubChem CID95613767
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name(4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one
SMILESCCOC[C@@H](O)CN1CCN(C(=O)[C@H]2CCN(C)C(=O)C2)CC1
InChIInChI=1S/C16H29N3O4/c1-3-23-12-14(20)11-18-6-8-19(9-7-18)16(22)13-4-5-17(2)15(21)10-13/h13-14,20H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyIOTDVGGXCIOETQ-KBPBESRZSA-N
XLogP-0.60
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[4-(3-ethoxy-2-hydroxypropyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 154748134
(4R)-4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-1-methylpiperidin-2-one
CID 95143555
[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 95346797
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95613800
1-(3-ethoxy-2-hydroxypropyl)piperidin-4-one
CID 63931756
(2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one
CID 95613768
[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]-[2-(furan-2-yl)cyclopropyl]methanone
CID 56803154
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 95613674
1-methyl-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]piperidin-2-one
CID 56812611
1-(4-butan-2-ylpiperidin-1-yl)-3-ethoxypropan-2-ol
CID 126514523
1-methyl-4-[4-(2-phenylacetyl)piperazine-1-carbonyl]piperidin-2-one
CID 146123827
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 95322537

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one?
The IUPAC name of (4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one (CID 95613767) is (4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one.
What is the SMILES notation for (4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one?
The canonical SMILES for (4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one is CCOC[C@@H](O)CN1CCN(C(=O)[C@H]2CCN(C)C(=O)C2)CC1.
What is the InChIKey of (4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one?
The InChIKey is IOTDVGGXCIOETQ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-3-23-12-14(20)11-18-6-8-19(9-7-18)16(22)13-4-5-17(2)15(21)10-13/h13-14,20H,3-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one?
(4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one has a molecular weight of 327.43 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 95613767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).