2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride

C24H30ClN3O4 — CID 45260510

IUPAC2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCN1CCN(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C24H29N3O4.ClH/c28-23(24(12-4-5-13-24)20-8-10-22(11-9-20)27(29)30)31-19-18-25-14-16-26(17-15-25)21-6-2-1-3-7-21;/h1-3,6-11H,4-5,12-19H2;1H
InChIKeyOKKRNQKFSQYZIX-UHFFFAOYSA-N
MW459.97 g/mol
LogP4.19
Rot. Bonds7

About 2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride

2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride (PubChem CID 45260510) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is 2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride
PubChem CID45260510
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Name2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCN1CCN(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C24H29N3O4.ClH/c28-23(24(12-4-5-13-24)20-8-10-22(11-9-20)27(29)30)31-19-18-25-14-16-26(17-15-25)21-6-2-1-3-7-21;/h1-3,6-11H,4-5,12-19H2;1H
InChIKeyOKKRNQKFSQYZIX-UHFFFAOYSA-N
XLogP4.19
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride?
The IUPAC name of 2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride (CID 45260510) is 2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride.
What is the SMILES notation for 2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride?
The canonical SMILES for 2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride is Cl.O=C(OCCN1CCN(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1.
What is the InChIKey of 2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride?
The InChIKey is OKKRNQKFSQYZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4.ClH/c28-23(24(12-4-5-13-24)20-8-10-22(11-9-20)27(29)30)31-19-18-25-14-16-26(17-15-25)21-6-2-1-3-7-21;/h1-3,6-11H,4-5,12-19H2;1H.
What are the key properties of 2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride?
2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride has a molecular weight of 459.97 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride is sourced from PubChem (CID 45260510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).