cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine

C29H41ClCsN3O — CID 155697302

About cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine

cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine (PubChem CID 155697302) has the molecular formula C29H41ClCsN3O and a molecular weight of 616.03 g/mol. Its IUPAC name is cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine.

Molecular Properties

• Compound Name: cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine
• PubChem CID: 155697302
• Molecular Formula: C29H41ClCsN3O
• Molecular Weight: 616.03 g/mol
• Exact Mass: 615.20
• IUPAC Name: cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine
• SMILES: C1CCNC1.CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC=O)cc3)c(Cl)c1)C2.[CH3-].[Cs+]
• InChI: InChI=1S/C24H29ClN2O.C4H9N.CH3.Cs/c1-16-9-17-11-18(10-16)14-24(2,13-17)19-3-8-23(22(25)12-19)27-21-6-4-20(5-7-21)26-15-28;1-2-4-5-3-1;;/h3-8,12,15-18,27H,9-11,13-14H2,1-2H3,(H,26,28);5H,1-4H2;1H3;/q;;-1;+1
• InChIKey: KNNXRAYTLCXJPP-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.03
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine?

The IUPAC name of cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine (CID 155697302) is cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine.

What is the SMILES notation for cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine?

The canonical SMILES for cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine is C1CCNC1.CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC=O)cc3)c(Cl)c1)C2.[CH3-].[Cs+].

What is the InChIKey of cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine?

The InChIKey is KNNXRAYTLCXJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O.C4H9N.CH3.Cs/c1-16-9-17-11-18(10-16)14-24(2,13-17)19-3-8-23(22(25)12-19)27-21-6-4-20(5-7-21)26-15-28;1-2-4-5-3-1;;/h3-8,12,15-18,27H,9-11,13-14H2,1-2H3,(H,26,28);5H,1-4H2;1H3;/q;;-1;+1.

What are the key properties of cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine?

cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine has a molecular weight of 616.03 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine is sourced from PubChem (CID 155697302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).