methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate

C33H47ClN2O2 — CID 155697223

IUPACmethyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate
SMILESCCCC(Nc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc1)C(CCC)C(=O)OC
InChIInChI=1S/C33H47ClN2O2/c1-6-8-28(32(37)38-5)30(9-7-2)35-26-11-13-27(14-12-26)36-31-15-10-25(19-29(31)34)33(4)20-23-16-22(3)17-24(18-23)21-33/h10-15,19,22-24,28,30,35-36H,6-9,16-18,20-21H2,1-5H3
InChIKeyUUUSXLNROZSEEN-UHFFFAOYSA-N
MW539.20 g/mol
LogP9.36
Rot. Bonds11

About methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate

methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate (PubChem CID 155697223) has the molecular formula C33H47ClN2O2 and a molecular weight of 539.20 g/mol. Its IUPAC name is methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate
PubChem CID155697223
Molecular FormulaC33H47ClN2O2
Molecular Weight539.20 g/mol
Exact Mass538.33
IUPAC Namemethyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate
SMILESCCCC(Nc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc1)C(CCC)C(=O)OC
InChIInChI=1S/C33H47ClN2O2/c1-6-8-28(32(37)38-5)30(9-7-2)35-26-11-13-27(14-12-26)36-31-15-10-25(19-29(31)34)33(4)20-23-16-22(3)17-24(18-23)21-33/h10-15,19,22-24,28,30,35-36H,6-9,16-18,20-21H2,1-5H3
InChIKeyUUUSXLNROZSEEN-UHFFFAOYSA-N
XLogP9.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.20
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Methyl 1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]-methylcarbamoyl]cyclopropane-1-carboxylate
CID 155133642
2-[4-[4-(1-Adamantyl)-2-chloroanilino]anilino]cyclopentane-1-carboxylic acid
CID 155133733
2-[4-[4-(1-Adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid
CID 155134027
Methyl 3-[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155134149
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
3-[4-[4-(1-Adamantyl)-2-chloroanilino]phenyl]-2-aminopropanoic acid
CID 155134345
4-[4-[4-(1-Adamantyl)-2-chloroanilino]anilino]pyrrolidine-3-carboxylic acid
CID 155134452
Methyl 1-[[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate
CID 155134732
4-N-[4-(1-adamantyl)-2-chlorophenyl]-1-N-[2-(ethoxymethyl)cyclopentyl]benzene-1,4-diamine
CID 155134783
2-[[4-[2-Chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 155696934
Ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylate
CID 155697017

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate?
The IUPAC name of methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate (CID 155697223) is methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate.
What is the SMILES notation for methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate?
The canonical SMILES for methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate is CCCC(Nc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc1)C(CCC)C(=O)OC.
What is the InChIKey of methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate?
The InChIKey is UUUSXLNROZSEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClN2O2/c1-6-8-28(32(37)38-5)30(9-7-2)35-26-11-13-27(14-12-26)36-31-15-10-25(19-29(31)34)33(4)20-23-16-22(3)17-24(18-23)21-33/h10-15,19,22-24,28,30,35-36H,6-9,16-18,20-21H2,1-5H3.
What are the key properties of methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate?
methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate has a molecular weight of 539.20 g/mol, XLogP of 9.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate is sourced from PubChem (CID 155697223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).