N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate

C30H40ClN3O3 — CID 155697299

About N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate

N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate (PubChem CID 155697299) has the molecular formula C30H40ClN3O3 and a molecular weight of 526.12 g/mol. Its IUPAC name is N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate.

Molecular Properties

• Compound Name: N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate
• PubChem CID: 155697299
• Molecular Formula: C30H40ClN3O3
• Molecular Weight: 526.12 g/mol
• Exact Mass: 525.28
• IUPAC Name: N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate
• SMILES: CCC1(c2ccc(Nc3ccc(NC(=O)N4CCCC4)cc3)c(Cl)c2)CC2CCCC(C2)C1.COC=O
• InChI: InChI=1S/C28H36ClN3O.C2H4O2/c1-2-28(18-20-6-5-7-21(16-20)19-28)22-8-13-26(25(29)17-22)30-23-9-11-24(12-10-23)31-27(33)32-14-3-4-15-32;1-4-2-3/h8-13,17,20-21,30H,2-7,14-16,18-19H2,1H3,(H,31,33);2H,1H3
• InChIKey: KXZRMQHVNOSGRQ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.12
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate?

The IUPAC name of N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate (CID 155697299) is N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate.

What is the SMILES notation for N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate?

The canonical SMILES for N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate is CCC1(c2ccc(Nc3ccc(NC(=O)N4CCCC4)cc3)c(Cl)c2)CC2CCCC(C2)C1.COC=O.

What is the InChIKey of N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate?

The InChIKey is KXZRMQHVNOSGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O.C2H4O2/c1-2-28(18-20-6-5-7-21(16-20)19-28)22-8-13-26(25(29)17-22)30-23-9-11-24(12-10-23)31-27(33)32-14-3-4-15-32;1-4-2-3/h8-13,17,20-21,30H,2-7,14-16,18-19H2,1H3,(H,31,33);2H,1H3.

What are the key properties of N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate?

N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate has a molecular weight of 526.12 g/mol, XLogP of 7.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide;methyl formate is sourced from PubChem (CID 155697299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).