[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone

C21H26N4O3 — CID 2960577

IUPAC[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone
SMILESCCNc1cc(N2CCN(C(=O)c3ccc(CC)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O3/c1-3-16-5-7-17(8-6-16)21(26)24-13-11-23(12-14-24)18-9-10-20(25(27)28)19(15-18)22-4-2/h5-10,15,22H,3-4,11-14H2,1-2H3
InChIKeyINDZNFYWJKSYQF-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.55
Rot. Bonds6

About [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone

[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone (PubChem CID 2960577) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone
PubChem CID2960577
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone
SMILESCCNc1cc(N2CCN(C(=O)c3ccc(CC)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H26N4O3/c1-3-16-5-7-17(8-6-16)21(26)24-13-11-23(12-14-24)18-9-10-20(25(27)28)19(15-18)22-4-2/h5-10,15,22H,3-4,11-14H2,1-2H3
InChIKeyINDZNFYWJKSYQF-UHFFFAOYSA-N
XLogP3.55
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.55
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 [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone (CID 2960577) is [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone is CCNc1cc(N2CCN(C(=O)c3ccc(CC)cc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
The InChIKey is INDZNFYWJKSYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-16-5-7-17(8-6-16)21(26)24-13-11-23(12-14-24)18-9-10-20(25(27)28)19(15-18)22-4-2/h5-10,15,22H,3-4,11-14H2,1-2H3.
What are the key properties of [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone?
[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone has a molecular weight of 382.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 2960577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).