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

C19H18N4O4 — CID 87043473

IUPAC4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
SMILESCc1nc(CNC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)oc1C
InChIInChI=1S/C19H18N4O4/c1-12-13(2)27-18(21-12)11-20-19(24)14-8-9-16(17(10-14)23(25)26)22-15-6-4-3-5-7-15/h3-10,22H,11H2,1-2H3,(H,20,24)
InChIKeyZGNCSDQGCAFMHN-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.87
Rot. Bonds6

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

4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide (PubChem CID 87043473) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
PubChem CID87043473
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
SMILESCc1nc(CNC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)oc1C
InChIInChI=1S/C19H18N4O4/c1-12-13(2)27-18(21-12)11-20-19(24)14-8-9-16(17(10-14)23(25)26)22-15-6-4-3-5-7-15/h3-10,22H,11H2,1-2H3,(H,20,24)
InChIKeyZGNCSDQGCAFMHN-UHFFFAOYSA-N
XLogP3.87
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.87
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

4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 27649998
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 36749772
4-anilino-3-nitrobenzoic acid
CID 3824366
4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide
CID 56524164
methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide
CID 106374095
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide
CID 87043595
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
4-anilino-3-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447833

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide (CID 87043473) is 4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide is Cc1nc(CNC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)oc1C.
What is the InChIKey of 4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is ZGNCSDQGCAFMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-12-13(2)27-18(21-12)11-20-19(24)14-8-9-16(17(10-14)23(25)26)22-15-6-4-3-5-7-15/h3-10,22H,11H2,1-2H3,(H,20,24).
What are the key properties of 4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide?
4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 366.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 87043473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).