N-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine

C17H39N3O6P2 — CID 135009834

IUPACN-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine
SMILESCCOP(=O)(OCC)C(C)CC(NN1CCN(C)CC1)P(=O)(OCC)OCC
InChIInChI=1S/C17H39N3O6P2/c1-7-23-27(21,24-8-2)16(5)15-17(28(22,25-9-3)26-10-4)18-20-13-11-19(6)12-14-20/h16-18H,7-15H2,1-6H3
InChIKeyZERQEEZEPQBFLR-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.38
Rot. Bonds14

About N-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine

N-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine (PubChem CID 135009834) has the molecular formula C17H39N3O6P2 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine.

Molecular Properties

Compound NameN-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine
PubChem CID135009834
Molecular FormulaC17H39N3O6P2
Molecular Weight443.46 g/mol
Exact Mass443.23
IUPAC NameN-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine
SMILESCCOP(=O)(OCC)C(C)CC(NN1CCN(C)CC1)P(=O)(OCC)OCC
InChIInChI=1S/C17H39N3O6P2/c1-7-23-27(21,24-8-2)16(5)15-17(28(22,25-9-3)26-10-4)18-20-13-11-19(6)12-14-20/h16-18H,7-15H2,1-6H3
InChIKeyZERQEEZEPQBFLR-UHFFFAOYSA-N
XLogP3.38
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine?
The IUPAC name of N-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine (CID 135009834) is N-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine.
What is the SMILES notation for N-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine?
The canonical SMILES for N-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine is CCOP(=O)(OCC)C(C)CC(NN1CCN(C)CC1)P(=O)(OCC)OCC.
What is the InChIKey of N-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine?
The InChIKey is ZERQEEZEPQBFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H39N3O6P2/c1-7-23-27(21,24-8-2)16(5)15-17(28(22,25-9-3)26-10-4)18-20-13-11-19(6)12-14-20/h16-18H,7-15H2,1-6H3.
What are the key properties of N-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine?
N-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine has a molecular weight of 443.46 g/mol, XLogP of 3.38, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine is sourced from PubChem (CID 135009834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).