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

C20H30N2O3 — CID 95613710

IUPAC[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone
SMILESCCOC[C@H](O)CN1CCN(C(=O)[C@H]2C[C@@H]2c2cccc(C)c2)CC1
InChIInChI=1S/C20H30N2O3/c1-3-25-14-17(23)13-21-7-9-22(10-8-21)20(24)19-12-18(19)16-6-4-5-15(2)11-16/h4-6,11,17-19,23H,3,7-10,12-14H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyRUSRAGWNZLIHCZ-QRVBRYPASA-N
MW346.47 g/mol
LogP1.64
Rot. Bonds7

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

[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone (PubChem CID 95613710) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone
PubChem CID95613710
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone
SMILESCCOC[C@H](O)CN1CCN(C(=O)[C@H]2C[C@@H]2c2cccc(C)c2)CC1
InChIInChI=1S/C20H30N2O3/c1-3-25-14-17(23)13-21-7-9-22(10-8-21)20(24)19-12-18(19)16-6-4-5-15(2)11-16/h4-6,11,17-19,23H,3,7-10,12-14H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyRUSRAGWNZLIHCZ-QRVBRYPASA-N
XLogP1.64
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone?
The IUPAC name of [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone (CID 95613710) is [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone.
What is the SMILES notation for [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone?
The canonical SMILES for [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone is CCOC[C@H](O)CN1CCN(C(=O)[C@H]2C[C@@H]2c2cccc(C)c2)CC1.
What is the InChIKey of [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone?
The InChIKey is RUSRAGWNZLIHCZ-QRVBRYPASA-N. The full InChI is InChI=1S/C20H30N2O3/c1-3-25-14-17(23)13-21-7-9-22(10-8-21)20(24)19-12-18(19)16-6-4-5-15(2)11-16/h4-6,11,17-19,23H,3,7-10,12-14H2,1-2H3/t17-,18-,19+/m1/s1.
What are the key properties of [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone?
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone has a molecular weight of 346.47 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methanone is sourced from PubChem (CID 95613710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).