(3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione

C30H40N2O3 — CID 92695767

IUPAC(3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
SMILESCCCCCCOc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C30H40N2O3/c1-3-4-5-9-20-35-27-18-16-25(17-19-27)29-30(34)31(26-10-7-6-8-11-26)22-28(33)32(29)21-24-14-12-23(2)13-15-24/h12-19,26,29H,3-11,20-22H2,1-2H3/t29-/m0/s1
InChIKeyVCHDNMVPNXYWAK-LJAQVGFWSA-N
MW476.66 g/mol
LogP6.20
Rot. Bonds10

About (3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione

(3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione (PubChem CID 92695767) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is (3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
PubChem CID92695767
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Name(3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
SMILESCCCCCCOc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C30H40N2O3/c1-3-4-5-9-20-35-27-18-16-25(17-19-27)29-30(34)31(26-10-7-6-8-11-26)22-28(33)32(29)21-24-14-12-23(2)13-15-24/h12-19,26,29H,3-11,20-22H2,1-2H3/t29-/m0/s1
InChIKeyVCHDNMVPNXYWAK-LJAQVGFWSA-N
XLogP6.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione with MolForge

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Related Compounds

4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione
CID 20967723
(3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione
CID 92695775
(3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione
CID 92695766
1-cycloheptyl-4-(3-ethoxypropyl)-3-(4-methylphenyl)piperazine-2,5-dione
CID 20967663
4-[2-(4-chlorophenyl)ethyl]-1-cyclopentyl-3-(4-methylphenyl)piperazine-2,5-dione
CID 4252708
1-cycloheptyl-3-(4-methylphenyl)-4-(2-phenylethyl)piperazine-2,5-dione
CID 5156578
1-cyclohexyl-4-cyclopentyl-3-(4-methylphenyl)piperazine-2,5-dione
CID 4284602
1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione
CID 3255295
3-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-1-propan-2-ylpiperazine-2,5-dione
CID 167594545
1-cyclohexyl-4-heptoxybenzene
CID 56628106
5-[(4-methylphenyl)methyl]-4-(4-pentoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855981
4-(4-butoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856984

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione (CID 92695767) is (3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione is CCCCCCOc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2Cc2ccc(C)cc2)cc1.
What is the InChIKey of (3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
The InChIKey is VCHDNMVPNXYWAK-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-3-4-5-9-20-35-27-18-16-25(17-19-27)29-30(34)31(26-10-7-6-8-11-26)22-28(33)32(29)21-24-14-12-23(2)13-15-24/h12-19,26,29H,3-11,20-22H2,1-2H3/t29-/m0/s1.
What are the key properties of (3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
(3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione has a molecular weight of 476.66 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 92695767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).