N-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide

C17H23N3O2 — CID 119547664

IUPACN-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide
SMILESCCC(CC)c1cc(C(=O)NCCc2ccc(N)cc2)on1
InChIInChI=1S/C17H23N3O2/c1-3-13(4-2)15-11-16(22-20-15)17(21)19-10-9-12-5-7-14(18)8-6-12/h5-8,11,13H,3-4,9-10,18H2,1-2H3,(H,19,21)
InChIKeyYMNIMNFHXRHWEX-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.13
Rot. Bonds7

About N-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide

N-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide (PubChem CID 119547664) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide
PubChem CID119547664
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide
SMILESCCC(CC)c1cc(C(=O)NCCc2ccc(N)cc2)on1
InChIInChI=1S/C17H23N3O2/c1-3-13(4-2)15-11-16(22-20-15)17(21)19-10-9-12-5-7-14(18)8-6-12/h5-8,11,13H,3-4,9-10,18H2,1-2H3,(H,19,21)
InChIKeyYMNIMNFHXRHWEX-UHFFFAOYSA-N
XLogP3.13
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-(methylamino)propyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide
CID 119429935
4-[[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid
CID 119165631
4-[2-[(3-propan-2-yl-1,2-oxazole-5-carbonyl)amino]ethyl]benzoic acid
CID 119168836
2,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 119250422
N-[2-(2-aminoethylcarbamoyl)phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride
CID 120603626
N-[(1-hydroxycyclobutyl)methyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide
CID 111539650
N-[(4-hydroxythian-4-yl)methyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide
CID 111484714
2-[(3-pentan-3-yl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 119225874
N-[2-(4-aminophenyl)ethyl]-2-methylbutanamide;hydrochloride
CID 119547405
N-[2-(4-aminophenyl)ethyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 119548605
4-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]ethyl]benzoic acid
CID 43665789
N-[2-(4-aminophenyl)ethyl]-3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119548126

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide (CID 119547664) is N-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide is CCC(CC)c1cc(C(=O)NCCc2ccc(N)cc2)on1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide?
The InChIKey is YMNIMNFHXRHWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-13(4-2)15-11-16(22-20-15)17(21)19-10-9-12-5-7-14(18)8-6-12/h5-8,11,13H,3-4,9-10,18H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide?
N-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 119547664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).