1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine

C23H28ClN3O4 — CID 69191058

IUPAC1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine
SMILESCC1(C)Cc2cc([N+](=O)[O-])cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)c2O1
InChIInChI=1S/C23H28ClN3O4/c1-23(2)16-17-13-20(27(28)29)15-21(22(17)31-23)30-12-4-7-25-8-10-26(11-9-25)19-6-3-5-18(24)14-19/h3,5-6,13-15H,4,7-12,16H2,1-2H3
InChIKeyABKRUVKCCKRNAA-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.55
Rot. Bonds7

About 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine

1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine (PubChem CID 69191058) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine
PubChem CID69191058
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine
SMILESCC1(C)Cc2cc([N+](=O)[O-])cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)c2O1
InChIInChI=1S/C23H28ClN3O4/c1-23(2)16-17-13-20(27(28)29)15-21(22(17)31-23)30-12-4-7-25-8-10-26(11-9-25)19-6-3-5-18(24)14-19/h3,5-6,13-15H,4,7-12,16H2,1-2H3
InChIKeyABKRUVKCCKRNAA-UHFFFAOYSA-N
XLogP4.55
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]-4-(4-chlorophenyl)piperazine
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CID 60500907
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]benzoic acid
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1-[(2-chloro-5-nitrophenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1067939
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
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4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-1,2,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine (CID 69191058) is 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine is CC1(C)Cc2cc([N+](=O)[O-])cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)c2O1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine?
The InChIKey is ABKRUVKCCKRNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-23(2)16-17-13-20(27(28)29)15-21(22(17)31-23)30-12-4-7-25-8-10-26(11-9-25)19-6-3-5-18(24)14-19/h3,5-6,13-15H,4,7-12,16H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine?
1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine has a molecular weight of 445.95 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine is sourced from PubChem (CID 69191058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).