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

C31H41ClN2O2 — CID 155697017

IUPACethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCCC1Nc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc1
InChIInChI=1S/C31H41ClN2O2/c1-4-36-30(35)26-6-5-7-28(26)33-24-9-11-25(12-10-24)34-29-13-8-23(17-27(29)32)31(3)18-21-14-20(2)15-22(16-21)19-31/h8-13,17,20-22,26,28,33-34H,4-7,14-16,18-19H2,1-3H3
InChIKeyQTMVDZKHAWRZES-UHFFFAOYSA-N
MW509.13 g/mol
LogP8.33
Rot. Bonds7

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

ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylate (PubChem CID 155697017) has the molecular formula C31H41ClN2O2 and a molecular weight of 509.13 g/mol. Its IUPAC name is ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylate
PubChem CID155697017
Molecular FormulaC31H41ClN2O2
Molecular Weight509.13 g/mol
Exact Mass508.29
IUPAC Nameethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCCC1Nc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2Cl)cc1
InChIInChI=1S/C31H41ClN2O2/c1-4-36-30(35)26-6-5-7-28(26)33-24-9-11-25(12-10-24)34-29-13-8-23(17-27(29)32)31(3)18-21-14-20(2)15-22(16-21)19-31/h8-13,17,20-22,26,28,33-34H,4-7,14-16,18-19H2,1-3H3
InChIKeyQTMVDZKHAWRZES-UHFFFAOYSA-N
XLogP8.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.13
LogP ≤ 58.33
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]cyclopentane-1-carboxylate with MolForge

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Related Compounds

2-[3-[4-(1-Adamantyl)-2-chloroanilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
CID 168093470
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 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]cyclohexane-1-carboxylate
CID 155697038
4-[4-[2-Chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]pyrrolidine-3-carboxylic acid
CID 155697101
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

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]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylate (CID 155697017) is ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-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]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylate is CCOC(=O)C1CCCC1Nc1ccc(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]cyclopentane-1-carboxylate?
The InChIKey is QTMVDZKHAWRZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN2O2/c1-4-36-30(35)26-6-5-7-28(26)33-24-9-11-25(12-10-24)34-29-13-8-23(17-27(29)32)31(3)18-21-14-20(2)15-22(16-21)19-31/h8-13,17,20-22,26,28,33-34H,4-7,14-16,18-19H2,1-3H3.
What are the key properties of ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylate?
ethyl 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylate has a molecular weight of 509.13 g/mol, XLogP of 8.33, 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]cyclopentane-1-carboxylate is sourced from PubChem (CID 155697017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).