N,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide

C46H46ClN2O2P — CID 134977585

IUPACN,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide
SMILESO=C(CCP(Cl)(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C46H46ClN2O2P/c47-52(43-27-15-5-16-28-43,44-29-17-6-18-30-44,33-31-45(50)48(35-39-19-7-1-8-20-39)36-40-21-9-2-10-22-40)34-32-46(51)49(37-41-23-11-3-12-24-41)38-42-25-13-4-14-26-42/h1-30H,31-38H2
InChIKeyRDNBSQJKYILKHS-UHFFFAOYSA-N
MW725.31 g/mol
LogP9.58
Rot. Bonds16

About N,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide

N,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide (PubChem CID 134977585) has the molecular formula C46H46ClN2O2P and a molecular weight of 725.31 g/mol. Its IUPAC name is N,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide.

Molecular Properties

Compound NameN,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide
PubChem CID134977585
Molecular FormulaC46H46ClN2O2P
Molecular Weight725.31 g/mol
Exact Mass724.30
IUPAC NameN,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide
SMILESO=C(CCP(Cl)(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C46H46ClN2O2P/c47-52(43-27-15-5-16-28-43,44-29-17-6-18-30-44,33-31-45(50)48(35-39-19-7-1-8-20-39)36-40-21-9-2-10-22-40)34-32-46(51)49(37-41-23-11-3-12-24-41)38-42-25-13-4-14-26-42/h1-30H,31-38H2
InChIKeyRDNBSQJKYILKHS-UHFFFAOYSA-N
XLogP9.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.31
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide?
The IUPAC name of N,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide (CID 134977585) is N,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide.
What is the SMILES notation for N,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide?
The canonical SMILES for N,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide is O=C(CCP(Cl)(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide?
The InChIKey is RDNBSQJKYILKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46ClN2O2P/c47-52(43-27-15-5-16-28-43,44-29-17-6-18-30-44,33-31-45(50)48(35-39-19-7-1-8-20-39)36-40-21-9-2-10-22-40)34-32-46(51)49(37-41-23-11-3-12-24-41)38-42-25-13-4-14-26-42/h1-30H,31-38H2.
What are the key properties of N,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide?
N,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide has a molecular weight of 725.31 g/mol, XLogP of 9.58, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3-[chloro-[3-(dibenzylamino)-3-oxopropyl]-diphenyl-λ5-phosphanyl]propanamide is sourced from PubChem (CID 134977585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).