4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid

C22H24N2O4 — CID 131929147

IUPAC4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1ccc(C(=O)NC2CN3CCC2CC3)cc1
InChIInChI=1S/C22H24N2O4/c1-28-20-12-17(22(26)27)6-7-18(20)14-2-4-16(5-3-14)21(25)23-19-13-24-10-8-15(19)9-11-24/h2-7,12,15,19H,8-11,13H2,1H3,(H,23,25)(H,26,27)
InChIKeyIFSHVBQXDNUGTP-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.88
Rot. Bonds5

About 4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid

4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid (PubChem CID 131929147) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid
PubChem CID131929147
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1ccc(C(=O)NC2CN3CCC2CC3)cc1
InChIInChI=1S/C22H24N2O4/c1-28-20-12-17(22(26)27)6-7-18(20)14-2-4-16(5-3-14)21(25)23-19-13-24-10-8-15(19)9-11-24/h2-7,12,15,19H,8-11,13H2,1H3,(H,23,25)(H,26,27)
InChIKeyIFSHVBQXDNUGTP-UHFFFAOYSA-N
XLogP2.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid with MolForge

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3,4-dimethoxyphenyl)benzamide
CID 121494527
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-4-methoxybenzamide
CID 3980105
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-methylphenyl)benzamide
CID 91404239
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxynaphthalene-2-carboxamide
CID 10286402
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-methoxyphenoxy)benzamide
CID 10154995
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methoxy-5-phenylthiophene-2-carboxamide
CID 18180378
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(4-methoxy-2-pyridinyl)oxy]benzamide
CID 18383331
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-propoxybenzamide
CID 5136899
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzamide;oxalic acid
CID 24834277
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride
CID 14097661

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid (CID 131929147) is 4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1-c1ccc(C(=O)NC2CN3CCC2CC3)cc1.
What is the InChIKey of 4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid?
The InChIKey is IFSHVBQXDNUGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-28-20-12-17(22(26)27)6-7-18(20)14-2-4-16(5-3-14)21(25)23-19-13-24-10-8-15(19)9-11-24/h2-7,12,15,19H,8-11,13H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid?
4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid has a molecular weight of 380.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid is sourced from PubChem (CID 131929147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).