4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid

C27H30ClN3O4 — CID 18348880

IUPAC4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid
SMILESCC(C)CN(CCc1ccc(C(=O)O)cc1)C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1
InChIInChI=1S/C27H30ClN3O4/c1-19(2)18-31(13-9-20-3-5-21(6-4-20)27(33)34)26(32)22-15-23(28)17-25(16-22)35-14-12-30-24-7-10-29-11-8-24/h3-8,10-11,15-17,19H,9,12-14,18H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyDFFMFCQROHZVRZ-UHFFFAOYSA-N
MW496.01 g/mol
LogP5.26
Rot. Bonds12

About 4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid

4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid (PubChem CID 18348880) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is 4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid
PubChem CID18348880
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC Name4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid
SMILESCC(C)CN(CCc1ccc(C(=O)O)cc1)C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1
InChIInChI=1S/C27H30ClN3O4/c1-19(2)18-31(13-9-20-3-5-21(6-4-20)27(33)34)26(32)22-15-23(28)17-25(16-22)35-14-12-30-24-7-10-29-11-8-24/h3-8,10-11,15-17,19H,9,12-14,18H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyDFFMFCQROHZVRZ-UHFFFAOYSA-N
XLogP5.26
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid with MolForge

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Related Compounds

N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349019
3-chloro-N-ethyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18349210
3-chloro-N-cyclopentyl-N-(2,3-dihydroxypropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349034
N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349014
N-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18348863
N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349125
N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18349094
N-(6-amino-6-oxohexyl)-3-chloro-N-[(2-fluorophenyl)methyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349160
3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 18348847
3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 54410925
3-chloro-N-(cyclohexylmethyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 70213710
3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide
CID 18349067

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid (CID 18348880) is 4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid is CC(C)CN(CCc1ccc(C(=O)O)cc1)C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1.
What is the InChIKey of 4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid?
The InChIKey is DFFMFCQROHZVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-19(2)18-31(13-9-20-3-5-21(6-4-20)27(33)34)26(32)22-15-23(28)17-25(16-22)35-14-12-30-24-7-10-29-11-8-24/h3-8,10-11,15-17,19H,9,12-14,18H2,1-2H3,(H,29,30)(H,33,34).
What are the key properties of 4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid?
4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid has a molecular weight of 496.01 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 18348880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).