(4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone

C30H34ClN3O — CID 2903812

IUPAC(4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H34ClN3O/c31-28-13-11-24(12-14-28)23-32-17-15-27(16-18-32)30(35)34-21-19-33(20-22-34)29(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,27,29H,15-23H2
InChIKeyGEVANJBQYBIITO-UHFFFAOYSA-N
MW488.08 g/mol
LogP5.49
Rot. Bonds6

About (4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone (PubChem CID 2903812) has the molecular formula C30H34ClN3O and a molecular weight of 488.08 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone
PubChem CID2903812
Molecular FormulaC30H34ClN3O
Molecular Weight488.08 g/mol
Exact Mass487.24
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H34ClN3O/c31-28-13-11-24(12-14-28)23-32-17-15-27(16-18-32)30(35)34-21-19-33(20-22-34)29(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,27,29H,15-23H2
InChIKeyGEVANJBQYBIITO-UHFFFAOYSA-N
XLogP5.49
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.08
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone (CID 2903812) is (4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone is O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone?
The InChIKey is GEVANJBQYBIITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O/c31-28-13-11-24(12-14-28)23-32-17-15-27(16-18-32)30(35)34-21-19-33(20-22-34)29(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,27,29H,15-23H2.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone has a molecular weight of 488.08 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 2903812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).