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

C29H34N2O2 — CID 22001533

IUPAC7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCc1cccc(N2CCN(Cc3ccc(C(C)C)cc(OCc4ccccc4)c3=O)CC2)c1
InChIInChI=1S/C29H34N2O2/c1-22(2)25-12-13-26(29(32)28(19-25)33-21-24-9-5-4-6-10-24)20-30-14-16-31(17-15-30)27-11-7-8-23(3)18-27/h4-13,18-19,22H,14-17,20-21H2,1-3H3
InChIKeyCREGCNPTQIDOFL-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.38
Rot. Bonds7

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

7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 22001533) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID22001533
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCc1cccc(N2CCN(Cc3ccc(C(C)C)cc(OCc4ccccc4)c3=O)CC2)c1
InChIInChI=1S/C29H34N2O2/c1-22(2)25-12-13-26(29(32)28(19-25)33-21-24-9-5-4-6-10-24)20-30-14-16-31(17-15-30)27-11-7-8-23(3)18-27/h4-13,18-19,22H,14-17,20-21H2,1-3H3
InChIKeyCREGCNPTQIDOFL-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 22001533) is 7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is Cc1cccc(N2CCN(Cc3ccc(C(C)C)cc(OCc4ccccc4)c3=O)CC2)c1.
What is the InChIKey of 7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is CREGCNPTQIDOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-22(2)25-12-13-26(29(32)28(19-25)33-21-24-9-5-4-6-10-24)20-30-14-16-31(17-15-30)27-11-7-8-23(3)18-27/h4-13,18-19,22H,14-17,20-21H2,1-3H3.
What are the key properties of 7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
7-[[4-(3-methylphenyl)piperazin-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 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 22001533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).