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

C29H37ClN2O2 — CID 155697102

IUPAC2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC4CCCC4C(=O)O)cc3)c(Cl)c1)C2
InChIInChI=1S/C29H37ClN2O2/c1-18-12-19-14-20(13-18)17-29(2,16-19)21-6-11-27(25(30)15-21)32-23-9-7-22(8-10-23)31-26-5-3-4-24(26)28(33)34/h6-11,15,18-20,24,26,31-32H,3-5,12-14,16-17H2,1-2H3,(H,33,34)
InChIKeyIAKPISMMMWOKDH-UHFFFAOYSA-N
MW481.08 g/mol
LogP7.85
Rot. Bonds6

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

2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylic acid (PubChem CID 155697102) has the molecular formula C29H37ClN2O2 and a molecular weight of 481.08 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylic acid
PubChem CID155697102
Molecular FormulaC29H37ClN2O2
Molecular Weight481.08 g/mol
Exact Mass480.25
IUPAC Name2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC4CCCC4C(=O)O)cc3)c(Cl)c1)C2
InChIInChI=1S/C29H37ClN2O2/c1-18-12-19-14-20(13-18)17-29(2,16-19)21-6-11-27(25(30)15-21)32-23-9-7-22(8-10-23)31-26-5-3-4-24(26)28(33)34/h6-11,15,18-20,24,26,31-32H,3-5,12-14,16-17H2,1-2H3,(H,33,34)
InChIKeyIAKPISMMMWOKDH-UHFFFAOYSA-N
XLogP7.85
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.08
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-chloro-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)anilino]-5-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
CID 155697118
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
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
cis-(1R,2S)-2-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 155134052
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
1-[[4-[2-Chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]phenyl]methyl]piperidine-3-carboxylic acid
CID 155134701
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

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-carboxylic acid?
The IUPAC name of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylic acid (CID 155697102) is 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylic acid is CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC4CCCC4C(=O)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-carboxylic acid?
The InChIKey is IAKPISMMMWOKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN2O2/c1-18-12-19-14-20(13-18)17-29(2,16-19)21-6-11-27(25(30)15-21)32-23-9-7-22(8-10-23)31-26-5-3-4-24(26)28(33)34/h6-11,15,18-20,24,26,31-32H,3-5,12-14,16-17H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylic acid?
2-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 481.08 g/mol, XLogP of 7.85, 6 rotatable bonds, 3 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-carboxylic acid is sourced from PubChem (CID 155697102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).