1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone

C28H32Cl2N2O — CID 45277749

IUPAC1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H32Cl2N2O/c29-23-6-7-24(25(30)15-23)26(22-4-2-1-3-5-22)31-8-10-32(11-9-31)27(33)28-16-19-12-20(17-28)14-21(13-19)18-28/h1-7,15,19-21,26H,8-14,16-18H2
InChIKeyKYROHQXGJFYIGB-UHFFFAOYSA-N
MW483.48 g/mol
LogP6.44
Rot. Bonds4

About 1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone

1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone (PubChem CID 45277749) has the molecular formula C28H32Cl2N2O and a molecular weight of 483.48 g/mol. Its IUPAC name is 1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone
PubChem CID45277749
Molecular FormulaC28H32Cl2N2O
Molecular Weight483.48 g/mol
Exact Mass482.19
IUPAC Name1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H32Cl2N2O/c29-23-6-7-24(25(30)15-23)26(22-4-2-1-3-5-22)31-8-10-32(11-9-31)27(33)28-16-19-12-20(17-28)14-21(13-19)18-28/h1-7,15,19-21,26H,8-14,16-18H2
InChIKeyKYROHQXGJFYIGB-UHFFFAOYSA-N
XLogP6.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone (CID 45277749) is 1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone is O=C(N1CCN(C(c2ccccc2)c2ccc(Cl)cc2Cl)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone?
The InChIKey is KYROHQXGJFYIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N2O/c29-23-6-7-24(25(30)15-23)26(22-4-2-1-3-5-22)31-8-10-32(11-9-31)27(33)28-16-19-12-20(17-28)14-21(13-19)18-28/h1-7,15,19-21,26H,8-14,16-18H2.
What are the key properties of 1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone?
1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone has a molecular weight of 483.48 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-[(2,4-dichlorophenyl)-phenylmethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 45277749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).