1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine

C22H27N3O3 — CID 13059006

IUPAC1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(CCCOc3ccc4c(c3)CCC4)CC2)cc1
InChIInChI=1S/C22H27N3O3/c26-25(27)21-8-6-20(7-9-21)24-14-12-23(13-15-24)11-2-16-28-22-10-5-18-3-1-4-19(18)17-22/h5-10,17H,1-4,11-16H2
InChIKeyNFLGYPPTQGFNIO-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.67
Rot. Bonds7

About 1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine

1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine (PubChem CID 13059006) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine
PubChem CID13059006
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(CCCOc3ccc4c(c3)CCC4)CC2)cc1
InChIInChI=1S/C22H27N3O3/c26-25(27)21-8-6-20(7-9-21)24-14-12-23(13-15-24)11-2-16-28-22-10-5-18-3-1-4-19(18)17-22/h5-10,17H,1-4,11-16H2
InChIKeyNFLGYPPTQGFNIO-UHFFFAOYSA-N
XLogP3.67
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.67
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine 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

1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
CID 45260980
[4-[4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazin-1-yl]phenyl] acetate
CID 20532689
1-(3-chlorophenyl)-4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazine
CID 13038826
1-[5-(2,3-dihydro-1H-inden-5-yloxy)pentyl]-4-phenylpiperazine;hydrochloride
CID 45260941
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 19872056
1-[3-(4-nitrophenoxy)propyl]piperidin-4-one
CID 46203824
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
1-[4-(2,3-dihydro-1H-inden-5-yloxy)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 45260939
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
methyl 1-[3-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenoxy]propyl]piperidine-4-carboxylate
CID 2766354
2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 69091522

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine (CID 13059006) is 1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(CCCOc3ccc4c(c3)CCC4)CC2)cc1.
What is the InChIKey of 1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is NFLGYPPTQGFNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-25(27)21-8-6-20(7-9-21)24-14-12-23(13-15-24)11-2-16-28-22-10-5-18-3-1-4-19(18)17-22/h5-10,17H,1-4,11-16H2.
What are the key properties of 1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine?
1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 381.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 13059006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).