4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide

C16H22N4O5 — CID 88601846

IUPAC4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide
SMILESCC1CNCCN1NC(=O)CCCOc1ccc([N+](=O)[O-])c(C=O)c1
InChIInChI=1S/C16H22N4O5/c1-12-10-17-6-7-19(12)18-16(22)3-2-8-25-14-4-5-15(20(23)24)13(9-14)11-21/h4-5,9,11-12,17H,2-3,6-8,10H2,1H3,(H,18,22)
InChIKeyPDQBDVJFOLDWCC-UHFFFAOYSA-N
MW350.38 g/mol
LogP0.89
Rot. Bonds8

About 4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide

4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide (PubChem CID 88601846) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide
PubChem CID88601846
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide
SMILESCC1CNCCN1NC(=O)CCCOc1ccc([N+](=O)[O-])c(C=O)c1
InChIInChI=1S/C16H22N4O5/c1-12-10-17-6-7-19(12)18-16(22)3-2-8-25-14-4-5-15(20(23)24)13(9-14)11-21/h4-5,9,11-12,17H,2-3,6-8,10H2,1H3,(H,18,22)
InChIKeyPDQBDVJFOLDWCC-UHFFFAOYSA-N
XLogP0.89
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide?
The IUPAC name of 4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide (CID 88601846) is 4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide.
What is the SMILES notation for 4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide?
The canonical SMILES for 4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide is CC1CNCCN1NC(=O)CCCOc1ccc([N+](=O)[O-])c(C=O)c1.
What is the InChIKey of 4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide?
The InChIKey is PDQBDVJFOLDWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-12-10-17-6-7-19(12)18-16(22)3-2-8-25-14-4-5-15(20(23)24)13(9-14)11-21/h4-5,9,11-12,17H,2-3,6-8,10H2,1H3,(H,18,22).
What are the key properties of 4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide?
4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide has a molecular weight of 350.38 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 88601846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).