ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate

C32H43ClN2O2 — CID 155697038

IUPACethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCCC1Nc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc1
InChIInChI=1S/C32H43ClN2O2/c1-4-37-31(36)27-7-5-6-8-29(27)34-25-10-12-26(13-11-25)35-30-14-9-24(18-28(30)33)32(3)19-22-15-21(2)16-23(17-22)20-32/h9-14,18,21-23,27,29,34-35H,4-8,15-17,19-20H2,1-3H3
InChIKeySANFEVHVJGRQOE-UHFFFAOYSA-N
MW523.16 g/mol
LogP8.72
Rot. Bonds7

About ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate

ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate (PubChem CID 155697038) has the molecular formula C32H43ClN2O2 and a molecular weight of 523.16 g/mol. Its IUPAC name is ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate
PubChem CID155697038
Molecular FormulaC32H43ClN2O2
Molecular Weight523.16 g/mol
Exact Mass522.30
IUPAC Nameethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCCC1Nc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc1
InChIInChI=1S/C32H43ClN2O2/c1-4-37-31(36)27-7-5-6-8-29(27)34-25-10-12-26(13-11-25)35-30-14-9-24(18-28(30)33)32(3)19-22-15-21(2)16-23(17-22)20-32/h9-14,18,21-23,27,29,34-35H,4-8,15-17,19-20H2,1-3H3
InChIKeySANFEVHVJGRQOE-UHFFFAOYSA-N
XLogP8.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.16
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-[4-[4-(1-Adamantyl)-2-chloroanilino]anilino]cyclopentane-1-carboxylic acid
CID 155133733
Methyl 2-[[4-[4-(1-adamantyl)-2-chloroanilino]cyclohexyl]amino]benzoate
CID 155133972
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
3-[4-[4-(1-Adamantyl)-2-chloroanilino]phenyl]-2-aminopropanoic acid
CID 155134345
4-N-[4-(1-adamantyl)-2-chlorophenyl]-1-N-[2-(ethoxymethyl)cyclopentyl]benzene-1,4-diamine
CID 155134783
Ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylate
CID 155697017
2-[4-[2-Chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylic acid
CID 155697102
Methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate
CID 155697223
Methyl 1-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylate
CID 155697260
2-[4-[2-Chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane
CID 155697270
2-[4-[2-Chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylic acid
CID 155697436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate (CID 155697038) is ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCCC1Nc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc1.
What is the InChIKey of ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate?
The InChIKey is SANFEVHVJGRQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2O2/c1-4-37-31(36)27-7-5-6-8-29(27)34-25-10-12-26(13-11-25)35-30-14-9-24(18-28(30)33)32(3)19-22-15-21(2)16-23(17-22)20-32/h9-14,18,21-23,27,29,34-35H,4-8,15-17,19-20H2,1-3H3.
What are the key properties of ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate?
ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate has a molecular weight of 523.16 g/mol, XLogP of 8.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclohexane-1-carboxylate is sourced from PubChem (CID 155697038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).