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

C28H36ClN3O — CID 155697300

IUPACN-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide
SMILESCCC1(c2ccc(Nc3ccc(NC(=O)N4CCCC4)cc3)c(Cl)c2)CC2CCCC(C2)C1
InChIInChI=1S/C28H36ClN3O/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/h8-13,17,20-21,30H,2-7,14-16,18-19H2,1H3,(H,31,33)
InChIKeyKJDKAQKPMJLPOF-UHFFFAOYSA-N
MW466.07 g/mol
LogP7.96
Rot. Bonds5

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

N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 155697300) has the molecular formula C28H36ClN3O and a molecular weight of 466.07 g/mol. Its IUPAC name is N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide
PubChem CID155697300
Molecular FormulaC28H36ClN3O
Molecular Weight466.07 g/mol
Exact Mass465.25
IUPAC NameN-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide
SMILESCCC1(c2ccc(Nc3ccc(NC(=O)N4CCCC4)cc3)c(Cl)c2)CC2CCCC(C2)C1
InChIInChI=1S/C28H36ClN3O/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/h8-13,17,20-21,30H,2-7,14-16,18-19H2,1H3,(H,31,33)
InChIKeyKJDKAQKPMJLPOF-UHFFFAOYSA-N
XLogP7.96
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.07
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1-Benzyl-3-methylpyrrolidin-3-yl)phenyl]-3-(3-chlorophenyl)urea
CID 69937783
N-(2-chlorophenyl)-2-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 45924394
N-(2-chlorophenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747207
1-(2-Chloro-4-methylphenyl)-3-({1-[(2,5-dimethylphenyl)methyl]piperidin-4-YL}methyl)urea
CID 22430363
1-(2-Chloro-P-tolyl)-3-[4-(dimethylamino)phenyl]urea
CID 3024010
N-(2-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 24157574
N-(2-chloro-4-methylphenyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 45924872
N-(2-chloro-4-methylphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 45924884
(2R)-N-(2-chloro-4-methylphenyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856359
(2S)-N-(2-chloro-4-methylphenyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856360
(2R)-N-(2-chloro-4-methylphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856379
(2S)-N-(2-chloro-4-methylphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856380

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?
The IUPAC name of N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide (CID 155697300) is N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide is CCC1(c2ccc(Nc3ccc(NC(=O)N4CCCC4)cc3)c(Cl)c2)CC2CCCC(C2)C1.
What is the InChIKey of N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is KJDKAQKPMJLPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O/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/h8-13,17,20-21,30H,2-7,14-16,18-19H2,1H3,(H,31,33).
What are the key properties of N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide?
N-[4-[2-chloro-4-(3-ethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 466.07 g/mol, XLogP of 7.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 155697300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).