2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid

C18H24N4O4 — CID 46993302

IUPAC2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid
SMILESCCN(Cc1noc(CC(C)C)n1)C(=O)c1cccc(NCC(=O)O)c1
InChIInChI=1S/C18H24N4O4/c1-4-22(11-15-20-16(26-21-15)8-12(2)3)18(25)13-6-5-7-14(9-13)19-10-17(23)24/h5-7,9,12,19H,4,8,10-11H2,1-3H3,(H,23,24)
InChIKeyFYWKWOAWTKGIBU-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.43
Rot. Bonds9

About 2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid

2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid (PubChem CID 46993302) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid
PubChem CID46993302
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid
SMILESCCN(Cc1noc(CC(C)C)n1)C(=O)c1cccc(NCC(=O)O)c1
InChIInChI=1S/C18H24N4O4/c1-4-22(11-15-20-16(26-21-15)8-12(2)3)18(25)13-6-5-7-14(9-13)19-10-17(23)24/h5-7,9,12,19H,4,8,10-11H2,1-3H3,(H,23,24)
InChIKeyFYWKWOAWTKGIBU-UHFFFAOYSA-N
XLogP2.43
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-piperidin-3-ylbenzamide
CID 77095831
1-ethyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(3-pyrazol-1-ylphenyl)urea
CID 118779709
(3S)-3-amino-4-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-4-oxobutanoic acid
CID 46995340
N-(2-hydroxyethyl)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 111461720
3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]butanoic acid
CID 55122801
2-[3-[ethyl-[2-(4-fluorophenoxy)ethyl]carbamoyl]anilino]acetic acid
CID 46988150
2-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]-2-methylpropanoic acid
CID 62820805
N-[3-[methyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]sulfamoyl]phenyl]acetamide
CID 131940796
3-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide
CID 54832457
(2R)-N-ethyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2-pyrazol-1-ylbutanamide
CID 95140902
3-[[2-(tert-butylamino)-2-oxoethyl]amino]-N,N-diethylbenzamide
CID 54832401
methyl 6-[[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]methyl]pyridine-2-carboxylate
CID 46996051

Frequently Asked Questions

What is the IUPAC name of 2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid?
The IUPAC name of 2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid (CID 46993302) is 2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid?
The canonical SMILES for 2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid is CCN(Cc1noc(CC(C)C)n1)C(=O)c1cccc(NCC(=O)O)c1.
What is the InChIKey of 2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid?
The InChIKey is FYWKWOAWTKGIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-4-22(11-15-20-16(26-21-15)8-12(2)3)18(25)13-6-5-7-14(9-13)19-10-17(23)24/h5-7,9,12,19H,4,8,10-11H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid?
2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid has a molecular weight of 360.41 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[ethyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]carbamoyl]anilino]acetic acid is sourced from PubChem (CID 46993302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).