7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

C30H36N2O2 — CID 22001555

IUPAC7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(N2CCN(Cc3ccc(C(C)C)cc(OCc4ccccc4)c3=O)CC2)c(C)c1
InChIInChI=1S/C30H36N2O2/c1-22(2)26-11-12-27(30(33)29(19-26)34-21-25-8-6-5-7-9-25)20-31-14-16-32(17-15-31)28-13-10-23(3)18-24(28)4/h5-13,18-19,22H,14-17,20-21H2,1-4H3
InChIKeyLFRPDPPTXCTTAL-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.69
Rot. Bonds7

About 7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 22001555) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID22001555
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(N2CCN(Cc3ccc(C(C)C)cc(OCc4ccccc4)c3=O)CC2)c(C)c1
InChIInChI=1S/C30H36N2O2/c1-22(2)26-11-12-27(30(33)29(19-26)34-21-25-8-6-5-7-9-25)20-31-14-16-32(17-15-31)28-13-10-23(3)18-24(28)4/h5-13,18-19,22H,14-17,20-21H2,1-4H3
InChIKeyLFRPDPPTXCTTAL-UHFFFAOYSA-N
XLogP5.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 22001555) is 7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is Cc1ccc(N2CCN(Cc3ccc(C(C)C)cc(OCc4ccccc4)c3=O)CC2)c(C)c1.
What is the InChIKey of 7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is LFRPDPPTXCTTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-22(2)26-11-12-27(30(33)29(19-26)34-21-25-8-6-5-7-9-25)20-31-14-16-32(17-15-31)28-13-10-23(3)18-24(28)4/h5-13,18-19,22H,14-17,20-21H2,1-4H3.
What are the key properties of 7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 456.63 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 22001555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).