1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one

C18H35N3O2 — CID 141468271

IUPAC1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC[C@H]1CN(C[C@@H]2CNC[C@@H](C)O2)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C18H35N3O2/c1-6-15-12-20(13-16-11-19-10-14(2)23-16)7-8-21(15)17(22)9-18(3,4)5/h14-16,19H,6-13H2,1-5H3/t14-,15+,16+/m1/s1
InChIKeyAKVIFXTZGJTOTP-PMPSAXMXSA-N
MW325.50 g/mol
LogP1.72
Rot. Bonds4

About 1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 141468271) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID141468271
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC[C@H]1CN(C[C@@H]2CNC[C@@H](C)O2)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C18H35N3O2/c1-6-15-12-20(13-16-11-19-10-14(2)23-16)7-8-21(15)17(22)9-18(3,4)5/h14-16,19H,6-13H2,1-5H3/t14-,15+,16+/m1/s1
InChIKeyAKVIFXTZGJTOTP-PMPSAXMXSA-N
XLogP1.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 141468271) is 1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one is CC[C@H]1CN(C[C@@H]2CNC[C@@H](C)O2)CCN1C(=O)CC(C)(C)C.
What is the InChIKey of 1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is AKVIFXTZGJTOTP-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-6-15-12-20(13-16-11-19-10-14(2)23-16)7-8-21(15)17(22)9-18(3,4)5/h14-16,19H,6-13H2,1-5H3/t14-,15+,16+/m1/s1.
What are the key properties of 1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 325.50 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-ethyl-4-[[(2S,6R)-6-methylmorpholin-2-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 141468271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).