N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide

C29H36ClN3O2 — CID 155697323

IUPACN-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide
SMILESCC1CC2CC(C)CC(c3ccc(Nc4ccc(NC(=O)N5CCCC5C=O)cc4)c(Cl)c3)(C1)C2
InChIInChI=1S/C29H36ClN3O2/c1-19-12-21-13-20(2)16-29(15-19,17-21)22-5-10-27(26(30)14-22)31-23-6-8-24(9-7-23)32-28(35)33-11-3-4-25(33)18-34/h5-10,14,18-21,25,31H,3-4,11-13,15-17H2,1-2H3,(H,32,35)
InChIKeyOUVSNSRDAUNDOA-UHFFFAOYSA-N
MW494.08 g/mol
LogP7.38
Rot. Bonds5

About N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide

N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide (PubChem CID 155697323) has the molecular formula C29H36ClN3O2 and a molecular weight of 494.08 g/mol. Its IUPAC name is N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide
PubChem CID155697323
Molecular FormulaC29H36ClN3O2
Molecular Weight494.08 g/mol
Exact Mass493.25
IUPAC NameN-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide
SMILESCC1CC2CC(C)CC(c3ccc(Nc4ccc(NC(=O)N5CCCC5C=O)cc4)c(Cl)c3)(C1)C2
InChIInChI=1S/C29H36ClN3O2/c1-19-12-21-13-20(2)16-29(15-19,17-21)22-5-10-27(26(30)14-22)31-23-6-8-24(9-7-23)32-28(35)33-11-3-4-25(33)18-34/h5-10,14,18-21,25,31H,3-4,11-13,15-17H2,1-2H3,(H,32,35)
InChIKeyOUVSNSRDAUNDOA-UHFFFAOYSA-N
XLogP7.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid
CID 155134027
1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 155134336
methyl 1-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 155697352
1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 155133599
methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 155133995
methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate
CID 155696969
4-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-1-N-(2-prop-1-en-2-ylcyclohexyl)benzene-1,4-diamine
CID 155697108
2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide
CID 69083410
(2R,3R)-N-[4-[[(2R,3S)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 7329733
(2R,3R)-N-[4-[[(2S,3S)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 11897842
2-chloro-5-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62123451
N-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 112833785

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide (CID 155697323) is N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide is CC1CC2CC(C)CC(c3ccc(Nc4ccc(NC(=O)N5CCCC5C=O)cc4)c(Cl)c3)(C1)C2.
What is the InChIKey of N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide?
The InChIKey is OUVSNSRDAUNDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O2/c1-19-12-21-13-20(2)16-29(15-19,17-21)22-5-10-27(26(30)14-22)31-23-6-8-24(9-7-23)32-28(35)33-11-3-4-25(33)18-34/h5-10,14,18-21,25,31H,3-4,11-13,15-17H2,1-2H3,(H,32,35).
What are the key properties of N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide?
N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide has a molecular weight of 494.08 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide is sourced from PubChem (CID 155697323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).