4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide

C14H20N4O3 — CID 1488374

IUPAC4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccccc2CC[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N4O3/c1-16-8-10-17(11-9-16)14(19)15-13-5-3-2-4-12(13)6-7-18(20)21/h2-5H,6-11H2,1H3,(H,15,19)
InChIKeyIZQDEZCCZBNCMB-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.29
Rot. Bonds4

About 4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide

4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide (PubChem CID 1488374) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide
PubChem CID1488374
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)Nc2ccccc2CC[N+](=O)[O-])CC1
InChIInChI=1S/C14H20N4O3/c1-16-8-10-17(11-9-16)14(19)15-13-5-3-2-4-12(13)6-7-18(20)21/h2-5H,6-11H2,1H3,(H,15,19)
InChIKeyIZQDEZCCZBNCMB-UHFFFAOYSA-N
XLogP1.29
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide (CID 1488374) is 4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide is CN1CCN(C(=O)Nc2ccccc2CC[N+](=O)[O-])CC1.
What is the InChIKey of 4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is IZQDEZCCZBNCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-16-8-10-17(11-9-16)14(19)15-13-5-3-2-4-12(13)6-7-18(20)21/h2-5H,6-11H2,1H3,(H,15,19).
What are the key properties of 4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide?
4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2-nitroethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 1488374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).