2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone

C14H20N4O3 — CID 61018161

IUPAC2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone
SMILESCc1cc(N(C)CC(=O)N2CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-11-9-12(3-4-13(11)18(20)21)16(2)10-14(19)17-7-5-15-6-8-17/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyDSQSEUKRJJDZSC-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.77
Rot. Bonds4

About 2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone

2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone (PubChem CID 61018161) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone
PubChem CID61018161
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone
SMILESCc1cc(N(C)CC(=O)N2CCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-11-9-12(3-4-13(11)18(20)21)16(2)10-14(19)17-7-5-15-6-8-17/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyDSQSEUKRJJDZSC-UHFFFAOYSA-N
XLogP0.77
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454749
2-(4-hydroxy-N-methylanilino)-1-piperazin-1-ylethanone
CID 39256203
2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 120835856
2-(4-methoxy-N-methylanilino)-1-piperazin-1-ylethanone
CID 55211427
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 119454862
4-(N,3-dimethyl-4-nitroanilino)butanoic acid
CID 43436076
N,2-dimethyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967320
3-methyl-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzamide
CID 61018701
N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
CID 133288077
N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454588
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967593
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275

Frequently Asked Questions

What is the IUPAC name of 2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone?
The IUPAC name of 2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone (CID 61018161) is 2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone?
The canonical SMILES for 2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone is Cc1cc(N(C)CC(=O)N2CCNCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone?
The InChIKey is DSQSEUKRJJDZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-11-9-12(3-4-13(11)18(20)21)16(2)10-14(19)17-7-5-15-6-8-17/h3-4,9,15H,5-8,10H2,1-2H3.
What are the key properties of 2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone?
2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone has a molecular weight of 292.34 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone is sourced from PubChem (CID 61018161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).