4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid

C24H27ClN2O3 — CID 13078637

IUPAC4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2cc(Cl)ccc2N2CCC3CCCC2C3)cc1
InChIInChI=1S/C24H27ClN2O3/c25-19-8-9-22(27-13-11-17-2-1-3-20(27)14-17)21(15-19)23(28)26-12-10-16-4-6-18(7-5-16)24(29)30/h4-9,15,17,20H,1-3,10-14H2,(H,26,28)(H,29,30)
InChIKeyHGWNVFYCBSQIFM-UHFFFAOYSA-N
MW426.94 g/mol
LogP4.78
Rot. Bonds6

About 4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid

4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid (PubChem CID 13078637) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid
PubChem CID13078637
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2cc(Cl)ccc2N2CCC3CCCC2C3)cc1
InChIInChI=1S/C24H27ClN2O3/c25-19-8-9-22(27-13-11-17-2-1-3-20(27)14-17)21(15-19)23(28)26-12-10-16-4-6-18(7-5-16)24(29)30/h4-9,15,17,20H,1-3,10-14H2,(H,26,28)(H,29,30)
InChIKeyHGWNVFYCBSQIFM-UHFFFAOYSA-N
XLogP4.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 12919525
4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 70535625
4-[2-[[5-chloro-2-(methylamino)benzoyl]amino]ethyl]benzoic acid
CID 70534274
4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 70535745
2-(azonan-1-yl)-5-chloro-N-[2-(4-methylphenyl)ethyl]benzamide;hydrochloride
CID 70532427
4-[2-[[5-chloro-2-(dimethylamino)benzoyl]amino]ethyl]benzoic acid
CID 10569641
4-[2-[[2-[butyl(cyclohexyl)amino]-5-chlorobenzoyl]amino]ethyl]benzoic acid
CID 12919563
4-[2-[[5-chloro-2-(ethylamino)benzoyl]amino]ethyl]benzoic acid
CID 70530914
methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate
CID 10670234
4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid
CID 13078643
4-[4-[2-[(5-chloro-2-propan-2-yloxybenzoyl)amino]ethyl]phenyl]benzoic acid
CID 58148767
ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate
CID 12784569

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid (CID 13078637) is 4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)c2cc(Cl)ccc2N2CCC3CCCC2C3)cc1.
What is the InChIKey of 4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid?
The InChIKey is HGWNVFYCBSQIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c25-19-8-9-22(27-13-11-17-2-1-3-20(27)14-17)21(15-19)23(28)26-12-10-16-4-6-18(7-5-16)24(29)30/h4-9,15,17,20H,1-3,10-14H2,(H,26,28)(H,29,30).
What are the key properties of 4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid?
4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid has a molecular weight of 426.94 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 13078637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).