(2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one

C20H35N3O2 — CID 99786973

IUPAC(2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
SMILESCC1=CCC[C@H](C)[C@@H]1CN1CCN([C@@H](C)C(=O)N2CCOCC2)CC1
InChIInChI=1S/C20H35N3O2/c1-16-5-4-6-17(2)19(16)15-21-7-9-22(10-8-21)18(3)20(24)23-11-13-25-14-12-23/h5,17-19H,4,6-15H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeySMRIUUKNHQXQDV-GBESFXJTSA-N
MW349.52 g/mol
LogP1.84
Rot. Bonds4

About (2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one

(2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 99786973) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is (2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID99786973
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name(2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
SMILESCC1=CCC[C@H](C)[C@@H]1CN1CCN([C@@H](C)C(=O)N2CCOCC2)CC1
InChIInChI=1S/C20H35N3O2/c1-16-5-4-6-17(2)19(16)15-21-7-9-22(10-8-21)18(3)20(24)23-11-13-25-14-12-23/h5,17-19H,4,6-15H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeySMRIUUKNHQXQDV-GBESFXJTSA-N
XLogP1.84
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of (2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one (CID 99786973) is (2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one is CC1=CCC[C@H](C)[C@@H]1CN1CCN([C@@H](C)C(=O)N2CCOCC2)CC1.
What is the InChIKey of (2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is SMRIUUKNHQXQDV-GBESFXJTSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-16-5-4-6-17(2)19(16)15-21-7-9-22(10-8-21)18(3)20(24)23-11-13-25-14-12-23/h5,17-19H,4,6-15H2,1-3H3/t17-,18-,19+/m0/s1.
What are the key properties of (2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one?
(2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 349.52 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 99786973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).