(3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone

C20H21BrN4O3 — CID 3138165

IUPAC(3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1
InChIInChI=1S/C20H21BrN4O3/c21-15-3-1-2-14(12-15)20(26)24-10-8-23(9-11-24)17-6-7-19(25(27)28)18(13-17)22-16-4-5-16/h1-3,6-7,12-13,16,22H,4-5,8-11H2
InChIKeyIPEAXLJPXNVMJD-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.89
Rot. Bonds5

About (3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone

(3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone (PubChem CID 3138165) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is (3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
PubChem CID3138165
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Name(3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1
InChIInChI=1S/C20H21BrN4O3/c21-15-3-1-2-14(12-15)20(26)24-10-8-23(9-11-24)17-6-7-19(25(27)28)18(13-17)22-16-4-5-16/h1-3,6-7,12-13,16,22H,4-5,8-11H2
InChIKeyIPEAXLJPXNVMJD-UHFFFAOYSA-N
XLogP3.89
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone (CID 3138165) is (3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone is O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1.
What is the InChIKey of (3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The InChIKey is IPEAXLJPXNVMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c21-15-3-1-2-14(12-15)20(26)24-10-8-23(9-11-24)17-6-7-19(25(27)28)18(13-17)22-16-4-5-16/h1-3,6-7,12-13,16,22H,4-5,8-11H2.
What are the key properties of (3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
(3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone has a molecular weight of 445.32 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3138165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).