N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide

C15H18N4O4 — CID 87043595

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide
SMILESCc1nc(CNC(=O)CCNc2ccccc2[N+](=O)[O-])oc1C
InChIInChI=1S/C15H18N4O4/c1-10-11(2)23-15(18-10)9-17-14(20)7-8-16-12-5-3-4-6-13(12)19(21)22/h3-6,16H,7-9H2,1-2H3,(H,17,20)
InChIKeyKQEDWHULHHAJND-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.32
Rot. Bonds7

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide (PubChem CID 87043595) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide
PubChem CID87043595
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide
SMILESCc1nc(CNC(=O)CCNc2ccccc2[N+](=O)[O-])oc1C
InChIInChI=1S/C15H18N4O4/c1-10-11(2)23-15(18-10)9-17-14(20)7-8-16-12-5-3-4-6-13(12)19(21)22/h3-6,16H,7-9H2,1-2H3,(H,17,20)
InChIKeyKQEDWHULHHAJND-UHFFFAOYSA-N
XLogP2.32
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 16797640
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 109428367
N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
CID 133437017
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide
CID 51328296
4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
CID 87043473
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide
CID 106374095
3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 46521303
3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 51328735
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278957
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
2-[2-(aminomethyl)phenyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]acetamide
CID 106371582

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide (CID 87043595) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide is Cc1nc(CNC(=O)CCNc2ccccc2[N+](=O)[O-])oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide?
The InChIKey is KQEDWHULHHAJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-10-11(2)23-15(18-10)9-17-14(20)7-8-16-12-5-3-4-6-13(12)19(21)22/h3-6,16H,7-9H2,1-2H3,(H,17,20).
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide has a molecular weight of 318.33 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 87043595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).