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

C30H37ClN2O3 — CID 155697216

IUPAC2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC(=O)C4CCCC4C(=O)O)cc3)c(Cl)c1)C2
InChIInChI=1S/C30H37ClN2O3/c1-18-12-19-14-20(13-18)17-30(2,16-19)21-6-11-27(26(31)15-21)32-22-7-9-23(10-8-22)33-28(34)24-4-3-5-25(24)29(35)36/h6-11,15,18-20,24-25,32H,3-5,12-14,16-17H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyNSEDSHOHWVGWJI-UHFFFAOYSA-N
MW509.09 g/mol
LogP7.63
Rot. Bonds6

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

2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 155697216) has the molecular formula C30H37ClN2O3 and a molecular weight of 509.09 g/mol. Its IUPAC name is 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID155697216
Molecular FormulaC30H37ClN2O3
Molecular Weight509.09 g/mol
Exact Mass508.25
IUPAC Name2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC(=O)C4CCCC4C(=O)O)cc3)c(Cl)c1)C2
InChIInChI=1S/C30H37ClN2O3/c1-18-12-19-14-20(13-18)17-30(2,16-19)21-6-11-27(26(31)15-21)32-22-7-9-23(10-8-22)33-28(34)24-4-3-5-25(24)29(35)36/h6-11,15,18-20,24-25,32H,3-5,12-14,16-17H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyNSEDSHOHWVGWJI-UHFFFAOYSA-N
XLogP7.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,6R)-2-[3-chloro-4-(methylamino)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618626
1-[2-[2-Chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 24535576
8-[[3-Chloro-4-(cyclohexanecarbonylamino)phenyl]carbamoyl]bicyclo[3.2.1]oct-3-ene-1-carboxylic acid
CID 138736763
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
cis-(1R,2S)-2-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 155134052
2-[[4-[4-[7-[4-[4-[(2-Carboxycyclopentene-1-carbonyl)amino]anilino]-3-chlorophenyl]-2-tricyclo[3.3.1.03,7]nonanyl]-1-adamantyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 155134053
2-[[4-[2-Chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 155134058
2-[[4-[2-Chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 155134061
3-[4-[4-(1-Adamantyl)-2-chloroanilino]phenyl]-2-aminopropanoic acid
CID 155134345
2-[[4-[4-(1-Adamantyl)-2-chloroanilino]phenyl]carbamoyl]benzoic acid
CID 155134537
2-[[4-[2-Chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 155134794

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]carbamoyl]cyclopentane-1-carboxylic acid (CID 155697216) is 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]carbamoyl]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]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]carbamoyl]cyclopentane-1-carboxylic acid is CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC(=O)C4CCCC4C(=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]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is NSEDSHOHWVGWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN2O3/c1-18-12-19-14-20(13-18)17-30(2,16-19)21-6-11-27(26(31)15-21)32-22-7-9-23(10-8-22)33-28(34)24-4-3-5-25(24)29(35)36/h6-11,15,18-20,24-25,32H,3-5,12-14,16-17H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
2-[[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 509.09 g/mol, XLogP of 7.63, 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]phenyl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 155697216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).