(3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one

C13H22N5O2P — CID 87757473

IUPAC(3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one
SMILESNP(N)(=O)N1CCC[C@H](NCCNc2ccccc2)C1=O
InChIInChI=1S/C13H22N5O2P/c14-21(15,20)18-10-4-7-12(13(18)19)17-9-8-16-11-5-2-1-3-6-11/h1-3,5-6,12,16-17H,4,7-10H2,(H4,14,15,20)/t12-/m0/s1
InChIKeyAXMMEGATQDCYQB-LBPRGKRZSA-N
MW311.33 g/mol
LogP0.70
Rot. Bonds6

About (3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one

(3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one (PubChem CID 87757473) has the molecular formula C13H22N5O2P and a molecular weight of 311.33 g/mol. Its IUPAC name is (3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one
PubChem CID87757473
Molecular FormulaC13H22N5O2P
Molecular Weight311.33 g/mol
Exact Mass311.15
IUPAC Name(3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one
SMILESNP(N)(=O)N1CCC[C@H](NCCNc2ccccc2)C1=O
InChIInChI=1S/C13H22N5O2P/c14-21(15,20)18-10-4-7-12(13(18)19)17-9-8-16-11-5-2-1-3-6-11/h1-3,5-6,12,16-17H,4,7-10H2,(H4,14,15,20)/t12-/m0/s1
InChIKeyAXMMEGATQDCYQB-LBPRGKRZSA-N
XLogP0.70
TPSA113.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one?
The IUPAC name of (3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one (CID 87757473) is (3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one.
What is the SMILES notation for (3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one?
The canonical SMILES for (3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one is NP(N)(=O)N1CCC[C@H](NCCNc2ccccc2)C1=O.
What is the InChIKey of (3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one?
The InChIKey is AXMMEGATQDCYQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N5O2P/c14-21(15,20)18-10-4-7-12(13(18)19)17-9-8-16-11-5-2-1-3-6-11/h1-3,5-6,12,16-17H,4,7-10H2,(H4,14,15,20)/t12-/m0/s1.
What are the key properties of (3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one?
(3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one has a molecular weight of 311.33 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-anilinoethylamino)-1-diaminophosphorylpiperidin-2-one is sourced from PubChem (CID 87757473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).