3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C18H20ClN5O3 — CID 133359516

IUPAC3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNc1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H20ClN5O3/c19-14-4-5-15(16(13-14)24(26)27)20-8-6-18(25)23-11-9-22(10-12-23)17-3-1-2-7-21-17/h1-5,7,13,20H,6,8-12H2
InChIKeyRUSNORQFJIVODI-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.79
Rot. Bonds6

About 3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 133359516) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID133359516
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNc1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H20ClN5O3/c19-14-4-5-15(16(13-14)24(26)27)20-8-6-18(25)23-11-9-22(10-12-23)17-3-1-2-7-21-17/h1-5,7,13,20H,6,8-12H2
InChIKeyRUSNORQFJIVODI-UHFFFAOYSA-N
XLogP2.79
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.79
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

3-(2-fluoro-4-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133279316
5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
CID 133279346
3-[(6-chloroquinolin-4-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133359580
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790800
3-[2-nitro-4-(trifluoromethyl)anilino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 55447654
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544
2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004774
N-(3-chlorophenyl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 44760722
2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone
CID 60895474
3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 133354892
3-(4-ethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030253
3-(3-chloro-4-methylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 17460018

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 133359516) is 3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCNc1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is RUSNORQFJIVODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c19-14-4-5-15(16(13-14)24(26)27)20-8-6-18(25)23-11-9-22(10-12-23)17-3-1-2-7-21-17/h1-5,7,13,20H,6,8-12H2.
What are the key properties of 3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 389.84 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 133359516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).