2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one

C18H30N3O4P — CID 174618701

IUPAC2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one
SMILESCCOP(=O)(Cc1ccc(CC(N)C(=O)N2CCNCC2)cc1)OCC
InChIInChI=1S/C18H30N3O4P/c1-3-24-26(23,25-4-2)14-16-7-5-15(6-8-16)13-17(19)18(22)21-11-9-20-10-12-21/h5-8,17,20H,3-4,9-14,19H2,1-2H3
InChIKeyGXCBZWHHGXTMSQ-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.75
Rot. Bonds9

About 2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one

2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one (PubChem CID 174618701) has the molecular formula C18H30N3O4P and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one
PubChem CID174618701
Molecular FormulaC18H30N3O4P
Molecular Weight383.43 g/mol
Exact Mass383.20
IUPAC Name2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one
SMILESCCOP(=O)(Cc1ccc(CC(N)C(=O)N2CCNCC2)cc1)OCC
InChIInChI=1S/C18H30N3O4P/c1-3-24-26(23,25-4-2)14-16-7-5-15(6-8-16)13-17(19)18(22)21-11-9-20-10-12-21/h5-8,17,20H,3-4,9-14,19H2,1-2H3
InChIKeyGXCBZWHHGXTMSQ-UHFFFAOYSA-N
XLogP1.75
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one (CID 174618701) is 2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one is CCOP(=O)(Cc1ccc(CC(N)C(=O)N2CCNCC2)cc1)OCC.
What is the InChIKey of 2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one?
The InChIKey is GXCBZWHHGXTMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N3O4P/c1-3-24-26(23,25-4-2)14-16-7-5-15(6-8-16)13-17(19)18(22)21-11-9-20-10-12-21/h5-8,17,20H,3-4,9-14,19H2,1-2H3.
What are the key properties of 2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one?
2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one has a molecular weight of 383.43 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 174618701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).