7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one

C24H31ClN2O2 — CID 22001562

IUPAC7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one
SMILESCCCOc1cc(C(C)C)ccc(CN2CCN(c3ccccc3Cl)CC2)c1=O
InChIInChI=1S/C24H31ClN2O2/c1-4-15-29-23-16-19(18(2)3)9-10-20(24(23)28)17-26-11-13-27(14-12-26)22-8-6-5-7-21(22)25/h5-10,16,18H,4,11-15,17H2,1-3H3
InChIKeyJMUHPLHQUQZCJK-UHFFFAOYSA-N
MW414.98 g/mol
LogP4.93
Rot. Bonds7

About 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one

7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one (PubChem CID 22001562) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one
PubChem CID22001562
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Name7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one
SMILESCCCOc1cc(C(C)C)ccc(CN2CCN(c3ccccc3Cl)CC2)c1=O
InChIInChI=1S/C24H31ClN2O2/c1-4-15-29-23-16-19(18(2)3)9-10-20(24(23)28)17-26-11-13-27(14-12-26)22-8-6-5-7-21(22)25/h5-10,16,18H,4,11-15,17H2,1-3H3
InChIKeyJMUHPLHQUQZCJK-UHFFFAOYSA-N
XLogP4.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one (CID 22001562) is 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one is CCCOc1cc(C(C)C)ccc(CN2CCN(c3ccccc3Cl)CC2)c1=O.
What is the InChIKey of 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is JMUHPLHQUQZCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-4-15-29-23-16-19(18(2)3)9-10-20(24(23)28)17-26-11-13-27(14-12-26)22-8-6-5-7-21(22)25/h5-10,16,18H,4,11-15,17H2,1-3H3.
What are the key properties of 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one?
7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 414.98 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 22001562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).