1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine

C18H27N3O3 — CID 171547404

IUPAC1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2OCCC2CCCC2)CC1
InChIInChI=1S/C18H27N3O3/c1-19-9-11-20(12-10-19)17-7-6-16(21(22)23)14-18(17)24-13-8-15-4-2-3-5-15/h6-7,14-15H,2-5,8-13H2,1H3
InChIKeyQPZHKXVMGDGYKL-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.31
Rot. Bonds6

About 1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine

1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine (PubChem CID 171547404) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine
PubChem CID171547404
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2OCCC2CCCC2)CC1
InChIInChI=1S/C18H27N3O3/c1-19-9-11-20(12-10-19)17-7-6-16(21(22)23)14-18(17)24-13-8-15-4-2-3-5-15/h6-7,14-15H,2-5,8-13H2,1H3
InChIKeyQPZHKXVMGDGYKL-UHFFFAOYSA-N
XLogP3.31
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine
CID 167514034
3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline
CID 171547112
tert-butyl-[5-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]pentoxy]-diphenylsilane
CID 171547097
ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate
CID 71053653
1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine
CID 118185265
1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine
CID 118187920
4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]piperidine
CID 62356704
4-[(2-methoxy-4-nitrophenoxy)methyl]-1-methylpiperidine
CID 59815628
methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate
CID 170335545
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 22249451

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine?
The IUPAC name of 1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine (CID 171547404) is 1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine is CN1CCN(c2ccc([N+](=O)[O-])cc2OCCC2CCCC2)CC1.
What is the InChIKey of 1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine?
The InChIKey is QPZHKXVMGDGYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-19-9-11-20(12-10-19)17-7-6-16(21(22)23)14-18(17)24-13-8-15-4-2-3-5-15/h6-7,14-15H,2-5,8-13H2,1H3.
What are the key properties of 1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine?
1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine has a molecular weight of 333.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine is sourced from PubChem (CID 171547404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).