N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide

C14H20N4O3 — CID 103109348

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide
SMILESCc1c(CNC(=O)CN2CCNCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-11-12(3-2-4-13(11)18(20)21)9-16-14(19)10-17-7-5-15-6-8-17/h2-4,15H,5-10H2,1H3,(H,16,19)
InChIKeyRHOKSDBGQXQQOO-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.42
Rot. Bonds5

About N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide

N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide (PubChem CID 103109348) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide
PubChem CID103109348
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide
SMILESCc1c(CNC(=O)CN2CCNCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-11-12(3-2-4-13(11)18(20)21)9-16-14(19)10-17-7-5-15-6-8-17/h2-4,15H,5-10H2,1H3,(H,16,19)
InChIKeyRHOKSDBGQXQQOO-UHFFFAOYSA-N
XLogP0.42
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.42
H-Bond Donors ≤ 52
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

N-[(2-methyl-3-nitrophenyl)methyl]-2-piperidin-4-ylacetamide
CID 103109432
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103109325
5-hydroxy-N-[(2-methyl-3-nitrophenyl)methyl]pentanamide
CID 103113657
4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one
CID 47277834
2-(2-methoxyethylamino)-N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103109333
(2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide
CID 103109314
2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119391123
4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid
CID 122559628
N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide
CID 103109430
N-(naphthalen-1-ylmethyl)-2-piperazin-1-ylacetamide;2,2,2-trifluoroacetic acid
CID 172895290
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 37404298

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide (CID 103109348) is N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide is Cc1c(CNC(=O)CN2CCNCC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide?
The InChIKey is RHOKSDBGQXQQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-11-12(3-2-4-13(11)18(20)21)9-16-14(19)10-17-7-5-15-6-8-17/h2-4,15H,5-10H2,1H3,(H,16,19).
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide?
N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide has a molecular weight of 292.34 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 103109348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).