2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine

C30H43N5O4 — CID 20559430

About 2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine

2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine (PubChem CID 20559430) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is 2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine.

Molecular Properties

• Compound Name: 2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
• PubChem CID: 20559430
• Molecular Formula: C30H43N5O4
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.33
• IUPAC Name: 2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
• SMILES: O=[N+]([O-])C=C(NCCCOc1cccc(CN2CCCC2)c1)NCCCOc1cccc(CN2CCCC2)c1
• InChI: InChI=1S/C30H43N5O4/c36-35(37)25-30(31-13-7-19-38-28-11-5-9-26(21-28)23-33-15-1-2-16-33)32-14-8-20-39-29-12-6-10-27(22-29)24-34-17-3-4-18-34/h5-6,9-12,21-22,25,31-32H,1-4,7-8,13-20,23-24H2
• InChIKey: QLJHFQUMFMRNQB-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 92.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine?

The IUPAC name of 2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine (CID 20559430) is 2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine.

What is the SMILES notation for 2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine?

The canonical SMILES for 2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine is O=[N+]([O-])C=C(NCCCOc1cccc(CN2CCCC2)c1)NCCCOc1cccc(CN2CCCC2)c1.

What is the InChIKey of 2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine?

The InChIKey is QLJHFQUMFMRNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O4/c36-35(37)25-30(31-13-7-19-38-28-11-5-9-26(21-28)23-33-15-1-2-16-33)32-14-8-20-39-29-12-6-10-27(22-29)24-34-17-3-4-18-34/h5-6,9-12,21-22,25,31-32H,1-4,7-8,13-20,23-24H2.

What are the key properties of 2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine?

2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine has a molecular weight of 537.71 g/mol, XLogP of 4.37, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine is sourced from PubChem (CID 20559430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).