N,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline

C25H36N3OP — CID 11893861

IUPACN,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline
SMILESCN(C)c1ccc([C@H](N2CCCCC2)[P@@](=O)(c2ccccc2)N2CCCCC2)cc1
InChIInChI=1S/C25H36N3OP/c1-26(2)23-16-14-22(15-17-23)25(27-18-8-4-9-19-27)30(29,24-12-6-3-7-13-24)28-20-10-5-11-21-28/h3,6-7,12-17,25H,4-5,8-11,18-21H2,1-2H3/t25-,30+/m1/s1
InChIKeyUKRLTVSHGLFKQM-RNAHPLFWSA-N
MW425.56 g/mol
LogP5.33
Rot. Bonds6

About N,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline

N,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline (PubChem CID 11893861) has the molecular formula C25H36N3OP and a molecular weight of 425.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline
PubChem CID11893861
Molecular FormulaC25H36N3OP
Molecular Weight425.56 g/mol
Exact Mass425.26
IUPAC NameN,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline
SMILESCN(C)c1ccc([C@H](N2CCCCC2)[P@@](=O)(c2ccccc2)N2CCCCC2)cc1
InChIInChI=1S/C25H36N3OP/c1-26(2)23-16-14-22(15-17-23)25(27-18-8-4-9-19-27)30(29,24-12-6-3-7-13-24)28-20-10-5-11-21-28/h3,6-7,12-17,25H,4-5,8-11,18-21H2,1-2H3/t25-,30+/m1/s1
InChIKeyUKRLTVSHGLFKQM-RNAHPLFWSA-N
XLogP5.33
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline (CID 11893861) is N,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline is CN(C)c1ccc([C@H](N2CCCCC2)[P@@](=O)(c2ccccc2)N2CCCCC2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline?
The InChIKey is UKRLTVSHGLFKQM-RNAHPLFWSA-N. The full InChI is InChI=1S/C25H36N3OP/c1-26(2)23-16-14-22(15-17-23)25(27-18-8-4-9-19-27)30(29,24-12-6-3-7-13-24)28-20-10-5-11-21-28/h3,6-7,12-17,25H,4-5,8-11,18-21H2,1-2H3/t25-,30+/m1/s1.
What are the key properties of N,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline?
N,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline has a molecular weight of 425.56 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(R)-[phenyl(piperidin-1-yl)phosphoryl]-piperidin-1-ylmethyl]aniline is sourced from PubChem (CID 11893861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).