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

C25H33ClN2O2 — CID 22001626

IUPAC2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1cc(C(C)C)ccc(CN2CCN(c3ccccc3Cl)CC2)c1=O
InChIInChI=1S/C25H33ClN2O2/c1-4-5-16-30-24-17-20(19(2)3)10-11-21(25(24)29)18-27-12-14-28(15-13-27)23-9-7-6-8-22(23)26/h6-11,17,19H,4-5,12-16,18H2,1-3H3
InChIKeyODUVIFVFPDAOER-UHFFFAOYSA-N
MW429.00 g/mol
LogP5.32
Rot. Bonds8

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

2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 22001626) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID22001626
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1cc(C(C)C)ccc(CN2CCN(c3ccccc3Cl)CC2)c1=O
InChIInChI=1S/C25H33ClN2O2/c1-4-5-16-30-24-17-20(19(2)3)10-11-21(25(24)29)18-27-12-14-28(15-13-27)23-9-7-6-8-22(23)26/h6-11,17,19H,4-5,12-16,18H2,1-3H3
InChIKeyODUVIFVFPDAOER-UHFFFAOYSA-N
XLogP5.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.00
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-yl-2-propoxycyclohepta-2,4,6-trien-1-one
CID 22001562
7-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 22001555
7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 22001519
7-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 22001533
7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-ethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 23358467
1-(2-butoxyphenyl)pyrrolidine
CID 154391189
7-[(3-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 22001638
2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]phenol
CID 27156309
1-(4-chlorophenyl)-4-[(5-propan-2-yl-2-propylphenyl)methyl]piperazine
CID 70919328
1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-4-pentylpiperazine
CID 67918317
3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid
CID 43538753
(6S,7R)-4-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18601458

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 22001626) is 2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is CCCCOc1cc(C(C)C)ccc(CN2CCN(c3ccccc3Cl)CC2)c1=O.
What is the InChIKey of 2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is ODUVIFVFPDAOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2/c1-4-5-16-30-24-17-20(19(2)3)10-11-21(25(24)29)18-27-12-14-28(15-13-27)23-9-7-6-8-22(23)26/h6-11,17,19H,4-5,12-16,18H2,1-3H3.
What are the key properties of 2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 429.00 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 22001626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).