N-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine

C46H46NO4P — CID 163735265

IUPACN-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine
SMILESCC1(C)OC[C@H](C(OP(OC(Cc2ccccc2)c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C46H46NO4P/c1-45(2)48-36-44(49-45)46(41-29-17-7-18-30-41,42-31-19-8-20-32-42)51-52(47(34-38-23-11-4-12-24-38)35-39-25-13-5-14-26-39)50-43(40-27-15-6-16-28-40)33-37-21-9-3-10-22-37/h3-32,43-44H,33-36H2,1-2H3/t43?,44-,52?/m1/s1
InChIKeyLDATYQBTGSHFSH-ZYHBQHMCSA-N
MW707.85 g/mol
LogP11.03
Rot. Bonds15

About N-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine

N-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine (PubChem CID 163735265) has the molecular formula C46H46NO4P and a molecular weight of 707.85 g/mol. Its IUPAC name is N-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine
PubChem CID163735265
Molecular FormulaC46H46NO4P
Molecular Weight707.85 g/mol
Exact Mass707.32
IUPAC NameN-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine
SMILESCC1(C)OC[C@H](C(OP(OC(Cc2ccccc2)c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C46H46NO4P/c1-45(2)48-36-44(49-45)46(41-29-17-7-18-30-41,42-31-19-8-20-32-42)51-52(47(34-38-23-11-4-12-24-38)35-39-25-13-5-14-26-39)50-43(40-27-15-6-16-28-40)33-37-21-9-3-10-22-37/h3-32,43-44H,33-36H2,1-2H3/t43?,44-,52?/m1/s1
InChIKeyLDATYQBTGSHFSH-ZYHBQHMCSA-N
XLogP11.03
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.85
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine?
The IUPAC name of N-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine (CID 163735265) is N-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine.
What is the SMILES notation for N-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine?
The canonical SMILES for N-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine is CC1(C)OC[C@H](C(OP(OC(Cc2ccccc2)c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of N-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine?
The InChIKey is LDATYQBTGSHFSH-ZYHBQHMCSA-N. The full InChI is InChI=1S/C46H46NO4P/c1-45(2)48-36-44(49-45)46(41-29-17-7-18-30-41,42-31-19-8-20-32-42)51-52(47(34-38-23-11-4-12-24-38)35-39-25-13-5-14-26-39)50-43(40-27-15-6-16-28-40)33-37-21-9-3-10-22-37/h3-32,43-44H,33-36H2,1-2H3/t43?,44-,52?/m1/s1.
What are the key properties of N-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine?
N-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine has a molecular weight of 707.85 g/mol, XLogP of 11.03, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]-(1,2-diphenylethoxy)phosphanyl]-1-phenylmethanamine is sourced from PubChem (CID 163735265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).