2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone

C22H23N5O3 — CID 133436969

IUPAC2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1cc(NCC(=O)N2CCN(c3ccccc3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C22H23N5O3/c1-16-14-19(18-8-5-9-20(27(29)30)22(18)24-16)23-15-21(28)26-12-10-25(11-13-26)17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3,(H,23,24)
InChIKeyOWASWZBAXBLKSB-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.21
Rot. Bonds5

About 2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 133436969) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID133436969
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1cc(NCC(=O)N2CCN(c3ccccc3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C22H23N5O3/c1-16-14-19(18-8-5-9-20(27(29)30)22(18)24-16)23-15-21(28)26-12-10-25(11-13-26)17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3,(H,23,24)
InChIKeyOWASWZBAXBLKSB-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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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Related Compounds

1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
CID 133437095
N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
CID 133437017
2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone
CID 133436628
2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 133277273
N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
CID 133459651
2-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436327
2-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-8-nitroquinolin-4-amine
CID 133436556
N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436942
1-(2-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436618
2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436329
2-(2,6-dimethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002134
1-(2,6-difluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133437468

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone (CID 133436969) is 2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1cc(NCC(=O)N2CCN(c3ccccc3)CC2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is OWASWZBAXBLKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-16-14-19(18-8-5-9-20(27(29)30)22(18)24-16)23-15-21(28)26-12-10-25(11-13-26)17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3,(H,23,24).
What are the key properties of 2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 405.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 133436969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).