1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone

C22H23N5O3 — CID 50996925

IUPAC1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnc3cccc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C22H23N5O3/c1-16(28)25-8-10-26(11-9-25)19-13-20-21(6-3-7-22(20)24-15-19)23-14-17-4-2-5-18(12-17)27(29)30/h2-7,12-13,15,23H,8-11,14H2,1H3
InChIKeyBDEVKMQTDVHFEO-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.42
Rot. Bonds5

About 1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone

1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone (PubChem CID 50996925) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone
PubChem CID50996925
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnc3cccc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C22H23N5O3/c1-16(28)25-8-10-26(11-9-25)19-13-20-21(6-3-7-22(20)24-15-19)23-14-17-4-2-5-18(12-17)27(29)30/h2-7,12-13,15,23H,8-11,14H2,1H3
InChIKeyBDEVKMQTDVHFEO-UHFFFAOYSA-N
XLogP3.42
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone (CID 50996925) is 1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cnc3cccc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1.
What is the InChIKey of 1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is BDEVKMQTDVHFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-16(28)25-8-10-26(11-9-25)19-13-20-21(6-3-7-22(20)24-15-19)23-14-17-4-2-5-18(12-17)27(29)30/h2-7,12-13,15,23H,8-11,14H2,1H3.
What are the key properties of 1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone?
1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 405.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(3-nitrophenyl)methylamino]quinolin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 50996925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).