7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

C29H34N2O2 — CID 22001638

IUPAC7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(CN2CCN(c3ccccc3)C(C)C2)c(=O)c(OCc2ccccc2)c1
InChIInChI=1S/C29H34N2O2/c1-22(2)25-14-15-26(29(32)28(18-25)33-21-24-10-6-4-7-11-24)20-30-16-17-31(23(3)19-30)27-12-8-5-9-13-27/h4-15,18,22-23H,16-17,19-21H2,1-3H3
InChIKeyFARMRGKQUNYYPR-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.46
Rot. Bonds7

About 7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 22001638) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID22001638
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(CN2CCN(c3ccccc3)C(C)C2)c(=O)c(OCc2ccccc2)c1
InChIInChI=1S/C29H34N2O2/c1-22(2)25-14-15-26(29(32)28(18-25)33-21-24-10-6-4-7-11-24)20-30-16-17-31(23(3)19-30)27-12-8-5-9-13-27/h4-15,18,22-23H,16-17,19-21H2,1-3H3
InChIKeyFARMRGKQUNYYPR-UHFFFAOYSA-N
XLogP5.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 22001638) is 7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1ccc(CN2CCN(c3ccccc3)C(C)C2)c(=O)c(OCc2ccccc2)c1.
What is the InChIKey of 7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is FARMRGKQUNYYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-22(2)25-14-15-26(29(32)28(18-25)33-21-24-10-6-4-7-11-24)20-30-16-17-31(23(3)19-30)27-12-8-5-9-13-27/h4-15,18,22-23H,16-17,19-21H2,1-3H3.
What are the key properties of 7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 442.60 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 22001638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).