N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide

C19H22N4O4 — CID 2946222

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide
SMILESCN1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H22N4O4/c1-21-10-12-22(13-11-21)16-8-6-15(7-9-16)20-19(24)14-27-18-5-3-2-4-17(18)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)
InChIKeyBIFRVEGQCSZCMO-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.36
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 2946222) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide
PubChem CID2946222
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide
SMILESCN1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H22N4O4/c1-21-10-12-22(13-11-21)16-8-6-15(7-9-16)20-19(24)14-27-18-5-3-2-4-17(18)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)
InChIKeyBIFRVEGQCSZCMO-UHFFFAOYSA-N
XLogP2.36
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide (CID 2946222) is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide is CN1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is BIFRVEGQCSZCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-21-10-12-22(13-11-21)16-8-6-15(7-9-16)20-19(24)14-27-18-5-3-2-4-17(18)23(25)26/h2-9H,10-14H2,1H3,(H,20,24).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 370.41 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 2946222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).