3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate

C30H32N2O3 — CID 13097984

IUPAC3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate
SMILESO=C(OCCCN1CCN(C/C=C/c2ccccc2)CC1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C30H32N2O3/c33-30(29-25-13-4-6-15-27(25)35-28-16-7-5-14-26(28)29)34-23-9-18-32-21-19-31(20-22-32)17-8-12-24-10-2-1-3-11-24/h1-8,10-16,29H,9,17-23H2/b12-8+
InChIKeyNOTRGYIJQANEIX-XYOKQWHBSA-N
MW468.60 g/mol
LogP5.19
Rot. Bonds8

About 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate

3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate (PubChem CID 13097984) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate
PubChem CID13097984
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate
SMILESO=C(OCCCN1CCN(C/C=C/c2ccccc2)CC1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C30H32N2O3/c33-30(29-25-13-4-6-15-27(25)35-28-16-7-5-14-26(28)29)34-23-9-18-32-21-19-31(20-22-32)17-8-12-24-10-2-1-3-11-24/h1-8,10-16,29H,9,17-23H2/b12-8+
InChIKeyNOTRGYIJQANEIX-XYOKQWHBSA-N
XLogP5.19
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride
CID 15572550
1-[(E)-3-phenylprop-2-enyl]-4-(9H-xanthen-9-yl)piperazine
CID 15723913
3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoic acid
CID 67280873
3-(dimethylamino)propyl 9H-xanthene-9-carboxylate
CID 661681
1-hexyl-4-(3-phenylprop-2-enyl)piperazine
CID 71410335
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
1-(2-chloroethyl)-4-(3-phenylprop-2-enyl)piperazine
CID 54353609
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109030031
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid
CID 70573063

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate?
The IUPAC name of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate (CID 13097984) is 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate.
What is the SMILES notation for 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate?
The canonical SMILES for 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate is O=C(OCCCN1CCN(C/C=C/c2ccccc2)CC1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate?
The InChIKey is NOTRGYIJQANEIX-XYOKQWHBSA-N. The full InChI is InChI=1S/C30H32N2O3/c33-30(29-25-13-4-6-15-27(25)35-28-16-7-5-14-26(28)29)34-23-9-18-32-21-19-31(20-22-32)17-8-12-24-10-2-1-3-11-24/h1-8,10-16,29H,9,17-23H2/b12-8+.
What are the key properties of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate?
3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate is sourced from PubChem (CID 13097984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).