2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid

C18H20N2O4 — CID 146137575

IUPAC2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid
SMILESCC1(C)CCc2onc(C(=O)Nc3cccc(CC(=O)O)c3)c2C1
InChIInChI=1S/C18H20N2O4/c1-18(2)7-6-14-13(10-18)16(20-24-14)17(23)19-12-5-3-4-11(8-12)9-15(21)22/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyDFQMKAFZNWHXPZ-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.07
Rot. Bonds4

About 2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid

2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid (PubChem CID 146137575) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid
PubChem CID146137575
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid
SMILESCC1(C)CCc2onc(C(=O)Nc3cccc(CC(=O)O)c3)c2C1
InChIInChI=1S/C18H20N2O4/c1-18(2)7-6-14-13(10-18)16(20-24-14)17(23)19-12-5-3-4-11(8-12)9-15(21)22/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyDFQMKAFZNWHXPZ-UHFFFAOYSA-N
XLogP3.07
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid with MolForge

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Related Compounds

2-[3-[(1-ethylcyclopropanecarbonyl)amino]phenyl]acetic acid
CID 119351811
N-[1-[(4-ethoxyphenyl)methyl]pyrazol-4-yl]-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxamide
CID 171140745
2-[3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]acetic acid
CID 66155943
2-[3-(1H-pyrazole-4-carbonylamino)phenyl]acetic acid
CID 65345747
2-[3-[(4-ethylpiperidine-4-carbonyl)amino]phenyl]acetic acid
CID 65350521
(5S)-N-(4-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660402
N-(3-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254512
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
2-[3-[(4,5-diethylfuran-2-carbonyl)amino]phenyl]acetic acid
CID 119352015
2-[3-(1H-indazole-3-carbonylamino)phenyl]acetic acid
CID 170858284
2-[3-[(4-methyl-1,3-oxazole-5-carbonyl)amino]phenyl]acetic acid
CID 81456260
(5R)-5-tert-butyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 92626533

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid (CID 146137575) is 2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid is CC1(C)CCc2onc(C(=O)Nc3cccc(CC(=O)O)c3)c2C1.
What is the InChIKey of 2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid?
The InChIKey is DFQMKAFZNWHXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-18(2)7-6-14-13(10-18)16(20-24-14)17(23)19-12-5-3-4-11(8-12)9-15(21)22/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid?
2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid has a molecular weight of 328.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]phenyl]acetic acid is sourced from PubChem (CID 146137575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).