1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione

C24H28ClN3O2 — CID 71184394

IUPAC1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CC(=O)NC(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C24H28ClN3O2/c25-19-8-4-7-18(14-19)24(16-26)11-9-20(10-12-24)28-15-22(29)27-21(23(28)30)13-17-5-2-1-3-6-17/h1-8,14,20-21H,9-13,15-16,26H2,(H,27,29)
InChIKeyZGOZALYPCZETIC-UHFFFAOYSA-N
MW425.96 g/mol
LogP3.05
Rot. Bonds5

About 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione

1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione (PubChem CID 71184394) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione
PubChem CID71184394
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CC(=O)NC(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C24H28ClN3O2/c25-19-8-4-7-18(14-19)24(16-26)11-9-20(10-12-24)28-15-22(29)27-21(23(28)30)13-17-5-2-1-3-6-17/h1-8,14,20-21H,9-13,15-16,26H2,(H,27,29)
InChIKeyZGOZALYPCZETIC-UHFFFAOYSA-N
XLogP3.05
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione?
The IUPAC name of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione (CID 71184394) is 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione.
What is the SMILES notation for 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione?
The canonical SMILES for 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione is NCC1(c2cccc(Cl)c2)CCC(N2CC(=O)NC(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione?
The InChIKey is ZGOZALYPCZETIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c25-19-8-4-7-18(14-19)24(16-26)11-9-20(10-12-24)28-15-22(29)27-21(23(28)30)13-17-5-2-1-3-6-17/h1-8,14,20-21H,9-13,15-16,26H2,(H,27,29).
What are the key properties of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione?
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione has a molecular weight of 425.96 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-benzylpiperazine-2,5-dione is sourced from PubChem (CID 71184394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).