1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride

C18H28ClN3O2 — CID 118727911

IUPAC1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride
SMILESCl.O=C1CCCN1CCCCN1CCN(c2ccccc2O)CC1
InChIInChI=1S/C18H27N3O2.ClH/c22-17-7-2-1-6-16(17)20-14-12-19(13-15-20)9-3-4-10-21-11-5-8-18(21)23;/h1-2,6-7,22H,3-5,8-15H2;1H
InChIKeyNNUSMILRKBXCPT-UHFFFAOYSA-N
MW353.89 g/mol
LogP2.34
Rot. Bonds6

About 1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride

1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride (PubChem CID 118727911) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is 1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride
PubChem CID118727911
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride
SMILESCl.O=C1CCCN1CCCCN1CCN(c2ccccc2O)CC1
InChIInChI=1S/C18H27N3O2.ClH/c22-17-7-2-1-6-16(17)20-14-12-19(13-15-20)9-3-4-10-21-11-5-8-18(21)23;/h1-2,6-7,22H,3-5,8-15H2;1H
InChIKeyNNUSMILRKBXCPT-UHFFFAOYSA-N
XLogP2.34
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride (CID 118727911) is 1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride is Cl.O=C1CCCN1CCCCN1CCN(c2ccccc2O)CC1.
What is the InChIKey of 1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is NNUSMILRKBXCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c22-17-7-2-1-6-16(17)20-14-12-19(13-15-20)9-3-4-10-21-11-5-8-18(21)23;/h1-2,6-7,22H,3-5,8-15H2;1H.
What are the key properties of 1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride?
1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]butyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 118727911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).