[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone

C20H30N2O3 — CID 95346797

IUPAC[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
SMILESCCOC[C@@H](O)CN1CCN(C(=O)[C@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C20H30N2O3/c1-2-25-15-17(23)14-21-10-12-22(13-11-21)20(24)19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,17,19,23H,2,5,7,9-15H2,1H3/t17-,19-/m0/s1
InChIKeyQVVRWKNGDNPCLF-HKUYNNGSSA-N
MW346.47 g/mol
LogP1.65
Rot. Bonds6

About [4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone

[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone (PubChem CID 95346797) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is [4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
PubChem CID95346797
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
SMILESCCOC[C@@H](O)CN1CCN(C(=O)[C@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C20H30N2O3/c1-2-25-15-17(23)14-21-10-12-22(13-11-21)20(24)19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,17,19,23H,2,5,7,9-15H2,1H3/t17-,19-/m0/s1
InChIKeyQVVRWKNGDNPCLF-HKUYNNGSSA-N
XLogP1.65
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2,3-dihydro-1H-inden-1-yl]-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95607316
(4-ethylsulfonylpiperazin-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone
CID 94416624
(4-methylpiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 134062077
[4-(ethylaminomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119647672
1-ethoxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
CID 63933575
N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 94797188
2-[4-[(1R)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 95584813
(2S)-1-(4-methylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 2121484
[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]-[2-(furan-2-yl)cyclopropyl]methanone
CID 56803154
[4-(bromomethyl)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 80678102
[4-(methylamino)piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119563339
(4-hydroxy-4-methylpiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 80706477

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone?
The IUPAC name of [4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone (CID 95346797) is [4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone.
What is the SMILES notation for [4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone?
The canonical SMILES for [4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone is CCOC[C@@H](O)CN1CCN(C(=O)[C@H]2CCCc3ccccc32)CC1.
What is the InChIKey of [4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone?
The InChIKey is QVVRWKNGDNPCLF-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-2-25-15-17(23)14-21-10-12-22(13-11-21)20(24)19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,17,19,23H,2,5,7,9-15H2,1H3/t17-,19-/m0/s1.
What are the key properties of [4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone?
[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone has a molecular weight of 346.47 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanone is sourced from PubChem (CID 95346797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).