2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone

C14H19ClN4O3 — CID 120835856

IUPAC2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H19ClN4O3/c1-17(10-14(20)18-6-4-16-5-7-18)9-11-2-3-13(19(21)22)12(15)8-11/h2-3,8,16H,4-7,9-10H2,1H3
InChIKeyIJRYGHMVASOYJI-UHFFFAOYSA-N
MW326.78 g/mol
LogP1.11
Rot. Bonds5

About 2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone

2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone (PubChem CID 120835856) has the molecular formula C14H19ClN4O3 and a molecular weight of 326.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
PubChem CID120835856
Molecular FormulaC14H19ClN4O3
Molecular Weight326.78 g/mol
Exact Mass326.11
IUPAC Name2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H19ClN4O3/c1-17(10-14(20)18-6-4-16-5-7-18)9-11-2-3-13(19(21)22)12(15)8-11/h2-3,8,16H,4-7,9-10H2,1H3
InChIKeyIJRYGHMVASOYJI-UHFFFAOYSA-N
XLogP1.11
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.11
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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Related Compounds

2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018544
2-[methyl-[(5-nitrothiophen-3-yl)methyl]amino]-1-piperazin-1-ylethanone
CID 61018940
2-[(2-chloro-4-pyridinyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62470919
2-[(4-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 54904212
N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine
CID 120835248
2-fluoro-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 107883048
2-(N,3-dimethyl-4-nitroanilino)-1-piperazin-1-ylethanone
CID 61018161
2-[methyl(thiophen-3-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 55025197
N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454749
1-[(3S)-3-[[(3-chloro-4-nitrophenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 99823976
2-[methyl(pyridin-4-ylmethyl)amino]-1-piperazin-1-ylethanone
CID 61018269
2-[(4-methoxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119929401

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone (CID 120835856) is 2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone is CN(CC(=O)N1CCNCC1)Cc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
The InChIKey is IJRYGHMVASOYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O3/c1-17(10-14(20)18-6-4-16-5-7-18)9-11-2-3-13(19(21)22)12(15)8-11/h2-3,8,16H,4-7,9-10H2,1H3.
What are the key properties of 2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone?
2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone has a molecular weight of 326.78 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-nitrophenyl)methyl-methylamino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 120835856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).