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

C29H37ClN2O — CID 155697271

IUPAC2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC4CCCC4C=O)cc3)c(Cl)c1)C2
InChIInChI=1S/C29H37ClN2O/c1-19-12-20-14-21(13-19)17-29(2,16-20)23-6-11-28(26(30)15-23)32-25-9-7-24(8-10-25)31-27-5-3-4-22(27)18-33/h6-11,15,18-22,27,31-32H,3-5,12-14,16-17H2,1-2H3
InChIKeyLKEWWZFITBHDIQ-UHFFFAOYSA-N
MW465.08 g/mol
LogP7.97
Rot. Bonds6

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

2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde (PubChem CID 155697271) has the molecular formula C29H37ClN2O and a molecular weight of 465.08 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde
PubChem CID155697271
Molecular FormulaC29H37ClN2O
Molecular Weight465.08 g/mol
Exact Mass464.26
IUPAC Name2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC4CCCC4C=O)cc3)c(Cl)c1)C2
InChIInChI=1S/C29H37ClN2O/c1-19-12-20-14-21(13-19)17-29(2,16-20)23-6-11-28(26(30)15-23)32-25-9-7-24(8-10-25)31-27-5-3-4-22(27)18-33/h6-11,15,18-22,27,31-32H,3-5,12-14,16-17H2,1-2H3
InChIKeyLKEWWZFITBHDIQ-UHFFFAOYSA-N
XLogP7.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.08
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane
CID 155696898
2-[4-[4-(1-Adamantyl)-2-chloroanilino]anilino]cyclopentane-1-carboxylic acid
CID 155133733
(2S)-N-[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]pyrrolidine-2-carboxamide
CID 155133789
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
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
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;ethane
CID 155697107
Methyl 3-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]-2-propylhexanoate
CID 155697223
2-[4-[2-Chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde;methoxyethane
CID 155697270
cesium;carbanide;N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide;pyrrolidine
CID 155697302

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde?
The IUPAC name of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde (CID 155697271) is 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde.
What is the SMILES notation for 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde?
The canonical SMILES for 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde is CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC4CCCC4C=O)cc3)c(Cl)c1)C2.
What is the InChIKey of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde?
The InChIKey is LKEWWZFITBHDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN2O/c1-19-12-20-14-21(13-19)17-29(2,16-20)23-6-11-28(26(30)15-23)32-25-9-7-24(8-10-25)31-27-5-3-4-22(27)18-33/h6-11,15,18-22,27,31-32H,3-5,12-14,16-17H2,1-2H3.
What are the key properties of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde?
2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde has a molecular weight of 465.08 g/mol, XLogP of 7.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carbaldehyde is sourced from PubChem (CID 155697271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).