(3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione

C20H27ClN2O2 — CID 165418539

IUPAC(3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2ccccc2Cl)CC(=O)N1CCC1CCCCC1
InChIInChI=1S/C20H27ClN2O2/c1-15-20(25)22(13-17-9-5-6-10-18(17)21)14-19(24)23(15)12-11-16-7-3-2-4-8-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3/t15-/m0/s1
InChIKeyCCJYAOOWAARKFX-HNNXBMFYSA-N
MW362.90 g/mol
LogP3.87
Rot. Bonds5

About (3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione

(3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione (PubChem CID 165418539) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione
PubChem CID165418539
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name(3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2ccccc2Cl)CC(=O)N1CCC1CCCCC1
InChIInChI=1S/C20H27ClN2O2/c1-15-20(25)22(13-17-9-5-6-10-18(17)21)14-19(24)23(15)12-11-16-7-3-2-4-8-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3/t15-/m0/s1
InChIKeyCCJYAOOWAARKFX-HNNXBMFYSA-N
XLogP3.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione (CID 165418539) is (3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for (3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione is C[C@H]1C(=O)N(Cc2ccccc2Cl)CC(=O)N1CCC1CCCCC1.
What is the InChIKey of (3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione?
The InChIKey is CCJYAOOWAARKFX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-15-20(25)22(13-17-9-5-6-10-18(17)21)14-19(24)23(15)12-11-16-7-3-2-4-8-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione?
(3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione has a molecular weight of 362.90 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 165418539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).