2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid

C21H25NO5 — CID 119351564

IUPAC2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid
SMILESCOc1cc(C(=O)Nc2cccc(CC(=O)O)c2)ccc1OCCC(C)C
InChIInChI=1S/C21H25NO5/c1-14(2)9-10-27-18-8-7-16(13-19(18)26-3)21(25)22-17-6-4-5-15(11-17)12-20(23)24/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyNWBINQURHGXKSZ-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.00
Rot. Bonds9

About 2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid

2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid (PubChem CID 119351564) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid
PubChem CID119351564
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid
SMILESCOc1cc(C(=O)Nc2cccc(CC(=O)O)c2)ccc1OCCC(C)C
InChIInChI=1S/C21H25NO5/c1-14(2)9-10-27-18-8-7-16(13-19(18)26-3)21(25)22-17-6-4-5-15(11-17)12-20(23)24/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyNWBINQURHGXKSZ-UHFFFAOYSA-N
XLogP4.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxyphenyl)-3-methoxy-4-(3-methylbutoxy)benzamide
CID 51186820
3-methoxy-4-(3-methylbutoxy)-N-(3-morpholin-4-ylphenyl)benzamide
CID 55951918
2-[3-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]phenyl]acetic acid
CID 120530673
3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide
CID 17339373
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
4-(3-methylbutoxy)-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
CID 17235614
3-bromo-4-(3-methylbutoxy)-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17097335
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
1-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-(3-nitrophenyl)urea
CID 46513793
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 55713345
3-bromo-4-(3-methylbutoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235882
N-(3,4-dimethoxyphenyl)-2-(3-methylbutoxy)benzamide
CID 54781407

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid (CID 119351564) is 2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid is COc1cc(C(=O)Nc2cccc(CC(=O)O)c2)ccc1OCCC(C)C.
What is the InChIKey of 2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid?
The InChIKey is NWBINQURHGXKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14(2)9-10-27-18-8-7-16(13-19(18)26-3)21(25)22-17-6-4-5-15(11-17)12-20(23)24/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid?
2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid has a molecular weight of 371.43 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119351564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).