4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid

C16H18N2O4 — CID 119182646

IUPAC4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid
SMILESCc1noc(C)c1CNC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H18N2O4/c1-10-14(11(2)22-18-10)9-17-15(19)8-5-12-3-6-13(7-4-12)16(20)21/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyQOMKWHDYFQRXDS-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.24
Rot. Bonds6

About 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid

4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid (PubChem CID 119182646) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid
PubChem CID119182646
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid
SMILESCc1noc(C)c1CNC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H18N2O4/c1-10-14(11(2)22-18-10)9-17-15(19)8-5-12-3-6-13(7-4-12)16(20)21/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyQOMKWHDYFQRXDS-UHFFFAOYSA-N
XLogP2.24
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methoxyphenyl)propanamide
CID 47862506
4-[3-[(2-methyl-1,3-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid
CID 146143246
4-[3-[(3-ethyl-1,2-oxazol-5-yl)methylamino]-3-oxopropyl]benzoic acid
CID 75469101
4-[3-[(5-methylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119180358
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-oxoethyl]benzamide
CID 47935404
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 18132053
4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119181228
4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]benzoic acid
CID 84613407
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]propanamide
CID 110908981
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-phenylpiperazin-1-yl)propanamide
CID 71998190
N-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 18194355

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid (CID 119182646) is 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid is Cc1noc(C)c1CNC(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is QOMKWHDYFQRXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-14(11(2)22-18-10)9-17-15(19)8-5-12-3-6-13(7-4-12)16(20)21/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid?
4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119182646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).