1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one

C23H28ClN3O — CID 70295374

IUPAC1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccccc3)CC2=O)CC1
InChIInChI=1S/C23H28ClN3O/c24-19-6-4-5-18(15-19)23(17-25)11-9-21(10-12-23)27-14-13-26(16-22(27)28)20-7-2-1-3-8-20/h1-8,15,21H,9-14,16-17,25H2
InChIKeyLTIDGBLNNHWGPT-UHFFFAOYSA-N
MW397.95 g/mol
LogP3.83
Rot. Bonds4

About 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one

1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one (PubChem CID 70295374) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one
PubChem CID70295374
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccccc3)CC2=O)CC1
InChIInChI=1S/C23H28ClN3O/c24-19-6-4-5-18(15-19)23(17-25)11-9-21(10-12-23)27-14-13-26(16-22(27)28)20-7-2-1-3-8-20/h1-8,15,21H,9-14,16-17,25H2
InChIKeyLTIDGBLNNHWGPT-UHFFFAOYSA-N
XLogP3.83
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one?
The IUPAC name of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one (CID 70295374) is 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one.
What is the SMILES notation for 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one?
The canonical SMILES for 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one is NCC1(c2cccc(Cl)c2)CCC(N2CCN(c3ccccc3)CC2=O)CC1.
What is the InChIKey of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one?
The InChIKey is LTIDGBLNNHWGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O/c24-19-6-4-5-18(15-19)23(17-25)11-9-21(10-12-23)27-14-13-26(16-22(27)28)20-7-2-1-3-8-20/h1-8,15,21H,9-14,16-17,25H2.
What are the key properties of 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one?
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one has a molecular weight of 397.95 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one is sourced from PubChem (CID 70295374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).