methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate

C31H41ClN2O2 — CID 155697260

IUPACmethyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2ccc(Nc3ccc(C4(C)CC5CC(C)CC(C5)C4)cc3Cl)cc2)C1
InChIInChI=1S/C31H41ClN2O2/c1-21-13-23-15-24(14-21)18-31(2,17-23)26-8-11-29(28(32)16-26)33-27-9-6-22(7-10-27)19-34-12-4-5-25(20-34)30(35)36-3/h6-11,16,21,23-25,33H,4-5,12-15,17-20H2,1-3H3
InChIKeyYALRYJRAPICLKT-UHFFFAOYSA-N
MW509.13 g/mol
LogP7.57
Rot. Bonds6

About methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate

methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate (PubChem CID 155697260) has the molecular formula C31H41ClN2O2 and a molecular weight of 509.13 g/mol. Its IUPAC name is methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate
PubChem CID155697260
Molecular FormulaC31H41ClN2O2
Molecular Weight509.13 g/mol
Exact Mass508.29
IUPAC Namemethyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(Cc2ccc(Nc3ccc(C4(C)CC5CC(C)CC(C5)C4)cc3Cl)cc2)C1
InChIInChI=1S/C31H41ClN2O2/c1-21-13-23-15-24(14-21)18-31(2,17-23)26-8-11-29(28(32)16-26)33-27-9-6-22(7-10-27)19-34-12-4-5-25(20-34)30(35)36-3/h6-11,16,21,23-25,33H,4-5,12-15,17-20H2,1-3H3
InChIKeyYALRYJRAPICLKT-UHFFFAOYSA-N
XLogP7.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.13
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate with MolForge

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Related Compounds

Methyl 1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]-methylcarbamoyl]cyclopropane-1-carboxylate
CID 155133642
Methyl 1-[4-[4-(1-adamantyl)-2-chloroanilino]benzoyl]piperidine-3-carboxylate
CID 155133702
2-[4-[4-(1-Adamantyl)-2-chloroanilino]anilino]cyclopentane-1-carboxylic acid
CID 155133733
1-[4-[4-(1-Adamantyl)-2-chloroanilino]benzoyl]piperidine-3-carboxylic acid
CID 155133755
1-[[4-[4-(1-Adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 155133841
2-[4-[4-(1-Adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid
CID 155134027
Methyl 1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylate
CID 155134179
1-[[4-[4-(1-Adamantyl)-2-chloroanilino]phenyl]methyl]piperidine-3-carboxylic acid
CID 155134266
Methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 155134631
1-[[4-[2-Chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylic acid
CID 155134701
Methyl 1-[[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate
CID 155134732
1-[[4-[2-Chloro-4-(4-methylcyclopenten-1-yl)anilino]phenyl]methyl]piperidine-3-carboxylic acid
CID 155696888

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate (CID 155697260) is methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate is COC(=O)C1CCCN(Cc2ccc(Nc3ccc(C4(C)CC5CC(C)CC(C5)C4)cc3Cl)cc2)C1.
What is the InChIKey of methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate?
The InChIKey is YALRYJRAPICLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN2O2/c1-21-13-23-15-24(14-21)18-31(2,17-23)26-8-11-29(28(32)16-26)33-27-9-6-22(7-10-27)19-34-12-4-5-25(20-34)30(35)36-3/h6-11,16,21,23-25,33H,4-5,12-15,17-20H2,1-3H3.
What are the key properties of methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate?
methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate has a molecular weight of 509.13 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 155697260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).