N-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide

C15H22N4O4 — CID 719550

IUPACN-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C15H22N4O4/c1-17-7-9-18(10-8-17)6-5-15(20)16-13-11-12(19(21)22)3-4-14(13)23-2/h3-4,11H,5-10H2,1-2H3,(H,16,20)
InChIKeyWGGXFVUWTMJXTA-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.18
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide

N-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 719550) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID719550
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC NameN-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C15H22N4O4/c1-17-7-9-18(10-8-17)6-5-15(20)16-13-11-12(19(21)22)3-4-14(13)23-2/h3-4,11H,5-10H2,1-2H3,(H,16,20)
InChIKeyWGGXFVUWTMJXTA-UHFFFAOYSA-N
XLogP1.18
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide (CID 719550) is N-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(C)CC1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is WGGXFVUWTMJXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-17-7-9-18(10-8-17)6-5-15(20)16-13-11-12(19(21)22)3-4-14(13)23-2/h3-4,11H,5-10H2,1-2H3,(H,16,20).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide?
N-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 322.37 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 719550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).