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[4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone

C20H30N2O3 — CID 95718703

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C[C@H]3CCOC(C)(C)C3)CC2)c1
InChIInChI=1S/C20H30N2O3/c1-20(2)14-16(7-12-25-20)15-21-8-10-22(11-9-21)19(23)17-5-4-6-18(13-17)24-3/h4-6,13,16H,7-12,14-15H2,1-3H3/t16-/m0/s1
InChIKeyKQPPUWKWPZBIMO-INIZCTEOSA-N
MW346.47 g/mol
LogP2.66
Rot. Bonds4

About [4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone

[4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 95718703) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is [4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID95718703
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name[4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C[C@H]3CCOC(C)(C)C3)CC2)c1
InChIInChI=1S/C20H30N2O3/c1-20(2)14-16(7-12-25-20)15-21-8-10-22(11-9-21)19(23)17-5-4-6-18(13-17)24-3/h4-6,13,16H,7-12,14-15H2,1-3H3/t16-/m0/s1
InChIKeyKQPPUWKWPZBIMO-INIZCTEOSA-N
XLogP2.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone (CID 95718703) is [4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(C[C@H]3CCOC(C)(C)C3)CC2)c1.
What is the InChIKey of [4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is KQPPUWKWPZBIMO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-20(2)14-16(7-12-25-20)15-21-8-10-22(11-9-21)19(23)17-5-4-6-18(13-17)24-3/h4-6,13,16H,7-12,14-15H2,1-3H3/t16-/m0/s1.
What are the key properties of [4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 346.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 95718703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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