(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate

C20H19N3O5 — CID 4884982

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate
SMILESCc1noc(C)c1COC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O5/c1-13-17(14(2)28-22-13)12-27-20(24)16-8-9-18(19(10-16)23(25)26)21-11-15-6-4-3-5-7-15/h3-10,21H,11-12H2,1-2H3
InChIKeyGXROZWYSHKUWRA-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.17
Rot. Bonds7

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate (PubChem CID 4884982) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate
PubChem CID4884982
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate
SMILESCc1noc(C)c1COC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O5/c1-13-17(14(2)28-22-13)12-27-20(24)16-8-9-18(19(10-16)23(25)26)21-11-15-6-4-3-5-7-15/h3-10,21H,11-12H2,1-2H3
InChIKeyGXROZWYSHKUWRA-UHFFFAOYSA-N
XLogP4.17
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 35310270
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405736
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 16960740
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
[2-(2-nitroanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 29174647
1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone
CID 133347489
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-chlorophenyl)methylamino]-5-nitrobenzoate
CID 7890357
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405781
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
(4-carbamoyl-2-nitrophenyl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 37327823
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 135730046

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate (CID 4884982) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate is Cc1noc(C)c1COC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate?
The InChIKey is GXROZWYSHKUWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-13-17(14(2)28-22-13)12-27-20(24)16-8-9-18(19(10-16)23(25)26)21-11-15-6-4-3-5-7-15/h3-10,21H,11-12H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate has a molecular weight of 381.39 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate is sourced from PubChem (CID 4884982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).