5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one

C30H34N2O2 — CID 86273383

IUPAC5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one
SMILESCc1ccc(N2CCN(CCCC3CC(c4ccccc4)(c4ccccc4)C(=O)O3)CC2)cc1
InChIInChI=1S/C30H34N2O2/c1-24-14-16-27(17-15-24)32-21-19-31(20-22-32)18-8-13-28-23-30(29(33)34-28,25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,28H,8,13,18-23H2,1H3
InChIKeyBMARGUUHKVZJJG-UHFFFAOYSA-N
MW454.61 g/mol
LogP5.20
Rot. Bonds7

About 5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one

5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one (PubChem CID 86273383) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one.

Molecular Properties

Compound Name5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one
PubChem CID86273383
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one
SMILESCc1ccc(N2CCN(CCCC3CC(c4ccccc4)(c4ccccc4)C(=O)O3)CC2)cc1
InChIInChI=1S/C30H34N2O2/c1-24-14-16-27(17-15-24)32-21-19-31(20-22-32)18-8-13-28-23-30(29(33)34-28,25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,28H,8,13,18-23H2,1H3
InChIKeyBMARGUUHKVZJJG-UHFFFAOYSA-N
XLogP5.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

Anileridine
CID 8944
4-Piperidinecarboxylic acid, 1-(2-(4-aminophenyl)ethyl)-4-phenyl-, ethyl ester, hydrochloride (1:2)
CID 197194
Piminodine
CID 21950
Ethyl 1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-4-phenylpiperidine-4-carboxylate
CID 4914426
2-(4-Phenylpiperazin-1-yl)ethyl 1-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride
CID 45264280
2-(4-Phenylpiperazin-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate;hydrochloride
CID 45264309
3,3-diethyl-5-(2-(4-(p-tolyl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 81689891
5-(2-(4-(2,4-dimethylphenyl)piperazin-1-yl)ethyl)-3,3-diethyldihydrofuran-2(3H)-one
CID 86273133
3,3-diethyl-5-(2-(4-(2-isopropylphenyl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 86273134
3,3-diethyl-5-(2-(4-(o-tolyl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 86273381
3,3-Diethyl-dihydro-5-(3-(4-phenylpiperazin-1-yl)propyl)furan-2(3h)-one
CID 118947124
US9802924, Entry 29
CID 86272661

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one?
The IUPAC name of 5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one (CID 86273383) is 5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one.
What is the SMILES notation for 5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one?
The canonical SMILES for 5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one is Cc1ccc(N2CCN(CCCC3CC(c4ccccc4)(c4ccccc4)C(=O)O3)CC2)cc1.
What is the InChIKey of 5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one?
The InChIKey is BMARGUUHKVZJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-24-14-16-27(17-15-24)32-21-19-31(20-22-32)18-8-13-28-23-30(29(33)34-28,25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,28H,8,13,18-23H2,1H3.
What are the key properties of 5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one?
5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one has a molecular weight of 454.61 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-3,3-diphenyloxolan-2-one is sourced from PubChem (CID 86273383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).