2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid

C22H19N3O4 — CID 101258828

IUPAC2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN(C(=O)Nc2cccnc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19N3O4/c26-20(27)13-16-8-10-17(11-9-16)15-25(21(28)18-5-2-1-3-6-18)22(29)24-19-7-4-12-23-14-19/h1-12,14H,13,15H2,(H,24,29)(H,26,27)
InChIKeyIXUAOISNQXKXKW-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.58
Rot. Bonds6

About 2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid

2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid (PubChem CID 101258828) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid
PubChem CID101258828
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN(C(=O)Nc2cccnc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19N3O4/c26-20(27)13-16-8-10-17(11-9-16)15-25(21(28)18-5-2-1-3-6-18)22(29)24-19-7-4-12-23-14-19/h1-12,14H,13,15H2,(H,24,29)(H,26,27)
InChIKeyIXUAOISNQXKXKW-UHFFFAOYSA-N
XLogP3.58
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[benzoyl(dibenzylcarbamoyl)amino]methyl]phenyl]acetic acid
CID 101258825
2-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenyl]-N-pyridin-3-ylacetamide
CID 177434462
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
1-benzyl-1-[2-(diethylamino)ethyl]-3-pyridin-3-ylurea
CID 60591438
2-(4-methylphenyl)-N-pyridin-3-ylacetamide
CID 890802
N-pyridin-3-ylbenzamide;dihydrochloride
CID 174671785
1-[(2-methylphenyl)methyl]-3-pyridin-3-yl-1-(pyridin-3-ylmethyl)urea
CID 47075709
CID 66868100
CID 66868100
2-[4-[methyl(pyridine-3-carbonyl)amino]phenyl]acetic acid;hydrochloride
CID 52988212
2-[tert-butyl(pyridin-3-ylcarbamoyl)amino]acetic acid
CID 79257648
3-[ethyl(pyridin-3-ylcarbamoyl)amino]propanoic acid
CID 61187084
(2S)-2-amino-3-[4-(pyridin-3-ylcarbamoyl)phenyl]propanoic acid
CID 146352508

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid (CID 101258828) is 2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CN(C(=O)Nc2cccnc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid?
The InChIKey is IXUAOISNQXKXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c26-20(27)13-16-8-10-17(11-9-16)15-25(21(28)18-5-2-1-3-6-18)22(29)24-19-7-4-12-23-14-19/h1-12,14H,13,15H2,(H,24,29)(H,26,27).
What are the key properties of 2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid?
2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid has a molecular weight of 389.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[benzoyl(pyridin-3-ylcarbamoyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 101258828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).