4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide

C31H44N2OP2 — CID 14228076

IUPAC4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide
SMILESCNC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H44N2OP2/c1-32-31(34)33-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(33)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-3,6-9,14-17,25,28-30H,4-5,10-13,18-24H2,1H3,(H,32,34)
InChIKeyBREAVWOTKQHAAN-UHFFFAOYSA-N
MW522.65 g/mol
LogP7.05
Rot. Bonds7

About 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide

4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide (PubChem CID 14228076) has the molecular formula C31H44N2OP2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide
PubChem CID14228076
Molecular FormulaC31H44N2OP2
Molecular Weight522.65 g/mol
Exact Mass522.29
IUPAC Name4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide
SMILESCNC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H44N2OP2/c1-32-31(34)33-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(33)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-3,6-9,14-17,25,28-30H,4-5,10-13,18-24H2,1H3,(H,32,34)
InChIKeyBREAVWOTKQHAAN-UHFFFAOYSA-N
XLogP7.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide 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 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide (CID 14228076) is 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide is CNC(=O)N1CC(P(C2CCCCC2)C2CCCCC2)CC1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide?
The InChIKey is BREAVWOTKQHAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2OP2/c1-32-31(34)33-23-30(36(28-18-10-4-11-19-28)29-20-12-5-13-21-29)22-25(33)24-35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-3,6-9,14-17,25,28-30H,4-5,10-13,18-24H2,1H3,(H,32,34).
What are the key properties of 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide?
4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 14228076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).